(E)-N-benzyl-9-oxooctadec-12-enamide

C25H39NO2 — CID 174776077

IUPAC(E)-N-benzyl-9-oxooctadec-12-enamide
SMILESCCCCC/C=C/CCC(=O)CCCCCCCC(=O)NCc1ccccc1
InChIInChI=1S/C25H39NO2/c1-2-3-4-5-6-8-14-19-24(27)20-15-9-7-10-16-21-25(28)26-22-23-17-12-11-13-18-23/h6,8,11-13,17-18H,2-5,7,9-10,14-16,19-22H2,1H3,(H,26,28)/b8-6+
InChIKeyNAPLCBOQGUNIRA-SOFGYWHQSA-N
MW385.59 g/mol
LogP6.52
Rot. Bonds17

About (E)-N-benzyl-9-oxooctadec-12-enamide

(E)-N-benzyl-9-oxooctadec-12-enamide (PubChem CID 174776077) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is (E)-N-benzyl-9-oxooctadec-12-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-9-oxooctadec-12-enamide
PubChem CID174776077
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name(E)-N-benzyl-9-oxooctadec-12-enamide
SMILESCCCCC/C=C/CCC(=O)CCCCCCCC(=O)NCc1ccccc1
InChIInChI=1S/C25H39NO2/c1-2-3-4-5-6-8-14-19-24(27)20-15-9-7-10-16-21-25(28)26-22-23-17-12-11-13-18-23/h6,8,11-13,17-18H,2-5,7,9-10,14-16,19-22H2,1H3,(H,26,28)/b8-6+
InChIKeyNAPLCBOQGUNIRA-SOFGYWHQSA-N
XLogP6.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-N-benzyl-9-oxooctadec-12-enamide 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-benzyldocos-13-enamide;hydrochloride
CID 173286408
(E)-N-benzylhexadec-4-enamide
CID 175178729
N-benzylundecanamide
CID 5078198
(10E,12E)-N-benzyl-5-oxotetradeca-10,12-dienamide
CID 102423715
(11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride
CID 174388614
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
(E)-N-benzyloct-3-enamide
CID 14875642
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
(E)-nonadec-12-en-9-one
CID 15584258
N-[(3-methoxyphenyl)methyl]octadec-9-enamide
CID 86237122
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
N-[(4-bromophenyl)methyl]octanamide
CID 60582799

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-9-oxooctadec-12-enamide?
The IUPAC name of (E)-N-benzyl-9-oxooctadec-12-enamide (CID 174776077) is (E)-N-benzyl-9-oxooctadec-12-enamide.
What is the SMILES notation for (E)-N-benzyl-9-oxooctadec-12-enamide?
The canonical SMILES for (E)-N-benzyl-9-oxooctadec-12-enamide is CCCCC/C=C/CCC(=O)CCCCCCCC(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-9-oxooctadec-12-enamide?
The InChIKey is NAPLCBOQGUNIRA-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H39NO2/c1-2-3-4-5-6-8-14-19-24(27)20-15-9-7-10-16-21-25(28)26-22-23-17-12-11-13-18-23/h6,8,11-13,17-18H,2-5,7,9-10,14-16,19-22H2,1H3,(H,26,28)/b8-6+.
What are the key properties of (E)-N-benzyl-9-oxooctadec-12-enamide?
(E)-N-benzyl-9-oxooctadec-12-enamide has a molecular weight of 385.59 g/mol, XLogP of 6.52, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-9-oxooctadec-12-enamide is sourced from PubChem (CID 174776077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).