NP-MRD: Showing NP-Card for 5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione (NP0288658)

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Record Information

Version

2.0

Created at

2022-09-09 18:27:20 UTC

Updated at

2022-09-09 18:27:20 UTC

NP-MRD ID

NP0288658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione

Description

5-({5-[(4-Hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methyl-1H-imidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. 5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione is found in Leucetta chagosensis. 5-({5-[(4-Hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methyl-1H-imidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161522302D          

 33 36  0  0  0  0            999 V2000
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -3.7629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351   -4.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -3.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -3.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -2.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -2.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  8 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
  3 33  1  0  0  0  0
M  END

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
    6.7615   -4.2906   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258   -4.1309   -0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.9921   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -1.7950   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -0.6962   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680   -0.7256   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    0.4951   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.4387   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3018   -0.2116   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -0.9831   -1.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.8342   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   -2.5743   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -2.4393   -2.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673   -3.4763   -0.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415   -4.4054   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -3.3366    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209   -3.9821    1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -2.3249    0.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -1.9303    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.8861    0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    1.6057    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    1.3380    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    2.5396    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    3.8382    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    4.1393   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654    5.4184   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    6.4516   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    7.7562   -0.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    6.1952    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    4.9192    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -1.9066   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.0298   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1727   -3.4942    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034   -5.2566   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7249    0.2083    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.8438    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    1.3313   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608   -4.5422   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950   -5.3645   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8264   -3.9530   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -0.8501    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -2.3156    2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -2.3989    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    2.1334    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    2.2891   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    0.8675    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    2.5094    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    2.4574    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    3.3576   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137    5.6422   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    8.4261   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    7.0325    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    4.7015    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -2.0679   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -3.9703   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8 23  2  0
 23 24  1  0
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 30 31  2  0
 23 21  1  0
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 21 10  1  0
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 19 20  1  0
 19 17  1  0
 17 18  2  0
 17 15  1  0
 15 16  1  0
 15 13  1  0
 13 14  2  0
 10  9  2  0
  6 32  1  0
 32 33  2  0
 33  3  1  0
  9  8  1  0
 31 25  1  0
 13 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
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  7 40  1  0
 24 50  1  0
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 26 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 22 47  1  0
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 20 44  1  0
 20 45  1  0
 20 46  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 32 57  1  0
 33 58  1  0
M  END


  Mrv1533004161522302D          

 33 36  0  0  0  0            999 V2000
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -3.7629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1351   -4.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -3.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -3.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -2.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -2.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
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 19 20  2  0  0  0  0
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  8 23  2  0  0  0  0
 23 24  1  0  0  0  0
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  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
  3 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC2=C(CC3=CC=C(O)C=C3)N(C)C(N=C3N(C)C(=O)N(C)C3=O)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O4/c1-27-20(14-16-5-9-17(30)10-6-16)19(13-15-7-11-18(33-4)12-8-15)25-23(27)26-21-22(31)29(3)24(32)28(21)2/h5-12,30H,13-14H2,1-4H3

> <INCHI_KEY>
VGUYRAKOXCXVOH-UHFFFAOYSA-N

> <FORMULA>
C24H25N5O4

> <MOLECULAR_WEIGHT>
447.495

> <EXACT_MASS>
447.190654305

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.98548400176459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methyl-1H-imidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.455250448000002

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.041541039128926

> <JCHEM_PKA_STRONGEST_BASIC>
3.321559159002471

> <JCHEM_POLAR_SURFACE_AREA>
100.26

> <JCHEM_REFRACTIVITY>
124.81559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       9.137   3.735   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.137   2.195   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469  -0.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.048  -3.330   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.477  -6.041   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.009  -5.880   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.039  -7.024   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.719  -8.531   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.446  -6.398   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.780  -7.168   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       9.285  -4.866   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.429  -3.836   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.779  -4.546   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.152  -3.139   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       3.032  -4.795   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.127  -6.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.693  -0.872   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.014   0.634   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.131   1.665   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.189   3.171   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.595   1.189   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.916  -0.317   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19                                                            
CONECT   21   10   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    8   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32    6   33                                                       
CONECT   33   32    3                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₅N₅O₄

Average Mass

447.4950 Da

Monoisotopic Mass

447.19065 Da

IUPAC Name

5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methyl-1H-imidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione

Traditional Name

5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2=C(CC3=CC=C(O)C=C3)N(C)C(N=C3N(C)C(=O)N(C)C3=O)=N2)C=C1

InChI Identifier

InChI=1S/C24H25N5O4/c1-27-20(14-16-5-9-17(30)10-6-16)19(13-15-7-11-18(33-4)12-8-15)25-23(27)26-21-22(31)29(3)24(32)28(21)2/h5-12,30H,13-14H2,1-4H3

InChI Key

VGUYRAKOXCXVOH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leucetta chagosensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
1,2,4,5-tetrasubstituted imidazole
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
N-acyl urea
1-hydroxy-2-unsubstituted benzenoid
Phenol
Ureide
Alkyl aryl ether
Benzenoid
N-substituted imidazole
Monocyclic benzene moiety
Imidazole
Dicarboximide
Azole
Heteroaromatic compound
Urea
Carbonic acid derivative
Amidine
Azacycle
Carboxylic acid amidine
Carboxylic acid derivative
Organic 1,3-dipolar compound
Ether
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.62	ALOGPS
logP	3.46	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	10.04	ChemAxon
pKa (Strongest Basic)	3.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.82 m³·mol⁻¹	ChemAxon
Polarizability	47.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21725814

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione (NP0288658)

MOL for NP0288658 (5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione)

3D MOL for NP0288658 (5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione)

3D SDF for NP0288658 (5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione)

3D-SDF for NP0288658 (5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione)

PDB for NP0288658 (5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione)

3D PDB for NP0288658 (5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione)

SMILES for NP0288658 (5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione)

INCHI for NP0288658 (5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione)

Structure for NP0288658 (5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione)

3D Structure for NP0288658 (5-({5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl}imino)-1,3-dimethylimidazolidine-2,4-dione)