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Showing NP-Card for 2-(1-Naphthyl)acetamide (NP0338348)

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Record Information
Version2.0
Created at2024-09-11 15:01:02 UTC
Updated at2024-09-11 15:01:02 UTC
NP-MRD IDNP0338348
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(1-Naphthyl)acetamide
Description2-(1-Naphthyl)acetamide, also known as alpha-naphthaleneacetamide or amid-thin, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-(1-Naphthyl)acetamide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338348 (2-(1-Naphthyl)acetamide)


  Mrv0541 02241220342D          

 14 15  0  0  0  0            999 V2000
   -0.7421   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
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3D MOL for NP0338348 (2-(1-Naphthyl)acetamide)

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3D SDF for NP0338348 (2-(1-Naphthyl)acetamide)

  Mrv0541 02241220342D          

 14 15  0  0  0  0            999 V2000
   -0.7421   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -0.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)CC1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)

> <INCHI_KEY>
XFNJVKMNNVCYEK-UHFFFAOYSA-N

> <FORMULA>
C12H11NO

> <MOLECULAR_WEIGHT>
185.2218

> <EXACT_MASS>
185.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.818852962396743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(naphthalen-1-yl)acetamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.793528248333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.658120408979247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4229039398449586

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
55.638000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-naphthaleneacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338348 (2-(1-Naphthyl)acetamide)
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PDB for NP0338348 (2-(1-Naphthyl)acetamide)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.385  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.385  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.617  -2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.003  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.003  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.617   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.617   1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.385   2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.001   1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.001   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.385  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.617   0.384   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.771   1.924   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       4.003  -0.384   0.000  0.00  0.00           N+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0338348 (2-(1-Naphthyl)acetamide)
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SMILES for NP0338348 (2-(1-Naphthyl)acetamide)
NC(=O)CC1=CC=CC2=C1C=CC=C2
Download
INCHI for NP0338348 (2-(1-Naphthyl)acetamide)
InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)
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Synonyms
ValueSource
1-NaphthaleneacetamideKegg
1-Naphthalene acetamideHMDB
1-Naphthyl-acetamideHMDB
1-NaphthylacetamideHMDB
2-(1-Naphthyl)acetamide, isoHMDB
a-NaphthaleneacetamideHMDB
alpha-NaphthaleneacetamideHMDB
alpha-Naphthaleneacetic acid amideHMDB
alpha-NaphthylacetamideHMDB
Amid-thinHMDB
Dirigol NHMDB
FrufixHMDB
N-Acetyl-1-naphthylamineHMDB
NAAmHMDB
Naphthalene acetamideHMDB
a-NaphthylacetamideGenerator
Α-naphthylacetamideGenerator
NAAmideMeSH
alpha-Naphthalene acetamideMeSH
NaphthaleneacetamideMeSH
Chemical FormulaC12H11NO
Average Mass185.2218 Da
Monoisotopic Mass185.08406 Da
IUPAC Name2-(naphthalen-1-yl)acetamide
Traditional Name1-naphthaleneacetamide
CAS Registry NumberNot Available
SMILES
NC(=O)CC1=CC=CC2=C1C=CC=C2
InChI Identifier
InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)
InChI KeyXFNJVKMNNVCYEK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassNaphthalenes  
Sub ClassNot Available
Direct ParentNaphthalenes  
Alternative Parents
Substituents
  • Naphthalene
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.07ALOGPS
logP1.79ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)16.66ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.64 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032710  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010671  
KNApSAcK IDNot Available
Chemspider ID6600  
KEGG Compound IDC18533  
BioCyc IDALPHA-NAPHTHALENEACETAMIDE  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6861  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available