N-(4-aminophenyl)pentacosa-10,12-diynamide

C31H48N2O — CID 132583016

IUPACN-(4-aminophenyl)pentacosa-10,12-diynamide
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C31H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(34)33-30-27-25-29(32)26-28-30/h25-28H,2-12,17-24,32H2,1H3,(H,33,34)
InChIKeyLPNPMVJYWQMRFK-UHFFFAOYSA-N
MW464.74 g/mol
LogP8.65
Rot. Bonds19

About N-(4-aminophenyl)pentacosa-10,12-diynamide

N-(4-aminophenyl)pentacosa-10,12-diynamide (PubChem CID 132583016) has the molecular formula C31H48N2O and a molecular weight of 464.74 g/mol. Its IUPAC name is N-(4-aminophenyl)pentacosa-10,12-diynamide.

Molecular Properties

Compound NameN-(4-aminophenyl)pentacosa-10,12-diynamide
PubChem CID132583016
Molecular FormulaC31H48N2O
Molecular Weight464.74 g/mol
Exact Mass464.38
IUPAC NameN-(4-aminophenyl)pentacosa-10,12-diynamide
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C31H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(34)33-30-27-25-29(32)26-28-30/h25-28H,2-12,17-24,32H2,1H3,(H,33,34)
InChIKeyLPNPMVJYWQMRFK-UHFFFAOYSA-N
XLogP8.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(4-aminophenyl)pentacosa-10,12-diynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
2-[carboxymethyl-[[4-(tetracosa-10,12-diynoylamino)phenyl]methyl]amino]acetic acid
CID 101487486
N-[4-(4-aminophenyl)phenyl]pentanamide
CID 90390735
N-(4-aminophenyl)-4-pentylsulfanylbutanamide
CID 107748509
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
CID 102416980
N-(4-hydroxyphenyl)-6-(2-octadecanoylhydrazinyl)-6-oxohexanamide
CID 139759322
N-(4-aminophenyl)-4-pentylsulfinylbutanamide
CID 107753588
N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide
CID 132538113
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)pentacosa-10,12-diynamide?
The IUPAC name of N-(4-aminophenyl)pentacosa-10,12-diynamide (CID 132583016) is N-(4-aminophenyl)pentacosa-10,12-diynamide.
What is the SMILES notation for N-(4-aminophenyl)pentacosa-10,12-diynamide?
The canonical SMILES for N-(4-aminophenyl)pentacosa-10,12-diynamide is CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)Nc1ccc(N)cc1.
What is the InChIKey of N-(4-aminophenyl)pentacosa-10,12-diynamide?
The InChIKey is LPNPMVJYWQMRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(34)33-30-27-25-29(32)26-28-30/h25-28H,2-12,17-24,32H2,1H3,(H,33,34).
What are the key properties of N-(4-aminophenyl)pentacosa-10,12-diynamide?
N-(4-aminophenyl)pentacosa-10,12-diynamide has a molecular weight of 464.74 g/mol, XLogP of 8.65, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)pentacosa-10,12-diynamide is sourced from PubChem (CID 132583016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).