NP-MRD: Showing NP-Card for 3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid (NP0322022)

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Record Information

Version

2.0

Created at

2022-09-12 00:33:17 UTC

Updated at

2022-09-12 00:33:17 UTC

NP-MRD ID

NP0322022

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid

Description

3-(3-Bromo-4-methoxyphenyl)-N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. 3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid is found in Amathia convoluta. Based on a literature review very few articles have been published on 3-(3-bromo-4-methoxyphenyl)-N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202332D          

 34 35  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122202332D          

 34 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0322022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC(N(C)C)C(O)=NCCCN(C)CCC2=CC(OC)=C(Br)C=C2Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C25H34Br3N3O3/c1-30(2)22(14-17-7-8-23(33-4)20(27)13-17)25(32)29-10-6-11-31(3)12-9-18-15-24(34-5)21(28)16-19(18)26/h7-8,13,15-16,22H,6,9-12,14H2,1-5H3,(H,29,32)

> <INCHI_KEY>
GVDUSKGLHWPHAX-UHFFFAOYSA-N

> <FORMULA>
C25H34Br3N3O3

> <MOLECULAR_WEIGHT>
664.277

> <EXACT_MASS>
661.015031

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
59.57411036029498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-bromo-4-methoxyphenyl)-N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid

> <JCHEM_LOGP>
3.29187428984884

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0392952332960013

> <JCHEM_PKA_STRONGEST_BASIC>
9.397663196759407

> <JCHEM_POLAR_SURFACE_AREA>
57.53000000000001

> <JCHEM_REFRACTIVITY>
150.4731

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-bromo-4-methoxyphenyl)-N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0      14.670 -10.010   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0       9.336 -10.010   0.000  0.00  0.00          Br+0
HETATM   29  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34 Br   UNK     0      -5.335  -3.080   0.000  0.00  0.00          Br+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   29                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   19   28                                                  
CONECT   28   27                                                            
CONECT   29    8   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    6   33                                                       
CONECT   33   32    3   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Value	Source
3-(3-Bromo-4-methoxyphenyl)-N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidate	Generator

Chemical Formula

C₂₅H₃₄Br₃N₃O₃

Average Mass

664.2770 Da

Monoisotopic Mass

661.01503 Da

IUPAC Name

3-(3-bromo-4-methoxyphenyl)-N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid

Traditional Name

3-(3-bromo-4-methoxyphenyl)-N-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC(N(C)C)C(O)=NCCCN(C)CCC2=CC(OC)=C(Br)C=C2Br)C=C1Br

InChI Identifier

InChI=1S/C25H34Br3N3O3/c1-30(2)22(14-17-7-8-23(33-4)20(27)13-17)25(32)29-10-6-11-31(3)12-9-18-15-24(34-5)21(28)16-19(18)26/h7-8,13,15-16,22H,6,9-12,14H2,1-5H3,(H,29,32)

InChI Key

GVDUSKGLHWPHAX-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
Amathia convoluta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Aralkylamine
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Tertiary aliphatic amine
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Ether
Organic oxygen compound
Organooxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organohalogen compound
Organobromide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.29	ChemAxon
pKa (Strongest Acidic)	1.04	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	150.47 m³·mol⁻¹	ChemAxon
Polarizability	59.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

73836012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid (NP0322022)

MOL for NP0322022 (3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid)

3D MOL for NP0322022 (3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid)

3D SDF for NP0322022 (3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid)

3D-SDF for NP0322022 (3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid)

PDB for NP0322022 (3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid)

3D PDB for NP0322022 (3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid)

SMILES for NP0322022 (3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid)

INCHI for NP0322022 (3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid)

Structure for NP0322022 (3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid)

3D Structure for NP0322022 (3-(3-bromo-4-methoxyphenyl)-n-(3-{[2-(2,4-dibromo-5-methoxyphenyl)ethyl](methyl)amino}propyl)-2-(dimethylamino)propanimidic acid)