N-benzyldocos-13-enamide;hydrochloride

C29H50ClNO — CID 173286408

IUPACN-benzyldocos-13-enamide;hydrochloride
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)NCc1ccccc1.Cl
InChIInChI=1S/C29H49NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30-27-28-24-21-20-22-25-28;/h9-10,20-22,24-25H,2-8,11-19,23,26-27H2,1H3,(H,30,31);1H
InChIKeySVYFWONAMGDBLQ-UHFFFAOYSA-N
MW464.18 g/mol
LogP9.32
Rot. Bonds21

About N-benzyldocos-13-enamide;hydrochloride

N-benzyldocos-13-enamide;hydrochloride (PubChem CID 173286408) has the molecular formula C29H50ClNO and a molecular weight of 464.18 g/mol. Its IUPAC name is N-benzyldocos-13-enamide;hydrochloride.

Molecular Properties

Compound NameN-benzyldocos-13-enamide;hydrochloride
PubChem CID173286408
Molecular FormulaC29H50ClNO
Molecular Weight464.18 g/mol
Exact Mass463.36
IUPAC NameN-benzyldocos-13-enamide;hydrochloride
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)NCc1ccccc1.Cl
InChIInChI=1S/C29H49NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30-27-28-24-21-20-22-25-28;/h9-10,20-22,24-25H,2-8,11-19,23,26-27H2,1H3,(H,30,31);1H
InChIKeySVYFWONAMGDBLQ-UHFFFAOYSA-N
XLogP9.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.18
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzylhexadec-4-enamide
CID 175178729
(E)-N-benzyl-9-oxooctadec-12-enamide
CID 174776077
N-benzylundecanamide
CID 5078198
(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
N-[(3-methoxyphenyl)methyl]octadec-9-enamide
CID 86237122
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
N-benzyl-6-oxohexanamide
CID 172715262
N-phenyldocos-13-enamide
CID 54224492
(Z)-N-phenyloctadec-9-enamide
CID 5354590

Frequently Asked Questions

What is the IUPAC name of N-benzyldocos-13-enamide;hydrochloride?
The IUPAC name of N-benzyldocos-13-enamide;hydrochloride (CID 173286408) is N-benzyldocos-13-enamide;hydrochloride.
What is the SMILES notation for N-benzyldocos-13-enamide;hydrochloride?
The canonical SMILES for N-benzyldocos-13-enamide;hydrochloride is CCCCCCCCC=CCCCCCCCCCCCC(=O)NCc1ccccc1.Cl.
What is the InChIKey of N-benzyldocos-13-enamide;hydrochloride?
The InChIKey is SVYFWONAMGDBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(31)30-27-28-24-21-20-22-25-28;/h9-10,20-22,24-25H,2-8,11-19,23,26-27H2,1H3,(H,30,31);1H.
What are the key properties of N-benzyldocos-13-enamide;hydrochloride?
N-benzyldocos-13-enamide;hydrochloride has a molecular weight of 464.18 g/mol, XLogP of 9.32, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyldocos-13-enamide;hydrochloride is sourced from PubChem (CID 173286408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).