(Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide

C22H40N2O2 — CID 11748851

IUPAC(Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C22H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-20-17-15-16-19-23-22(20)26/h7-8,20H,2-6,9-19H2,1H3,(H,23,26)(H,24,25)/b8-7-/t20-/m0/s1
InChIKeyZBTPCKHISMCAQZ-AQWUKCDYSA-N
MW364.57 g/mol
LogP5.03
Rot. Bonds14

About (Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide

(Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide (PubChem CID 11748851) has the molecular formula C22H40N2O2 and a molecular weight of 364.57 g/mol. Its IUPAC name is (Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide
PubChem CID11748851
Molecular FormulaC22H40N2O2
Molecular Weight364.57 g/mol
Exact Mass364.31
IUPAC Name(Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C22H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-20-17-15-16-19-23-22(20)26/h7-8,20H,2-6,9-19H2,1H3,(H,23,26)(H,24,25)/b8-7-/t20-/m0/s1
InChIKeyZBTPCKHISMCAQZ-AQWUKCDYSA-N
XLogP5.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Ethylene dioleamide
CID 6436065
9-Octadecenamide, N,N'-1,2-ethanediylbis-, (9Z,9'Z)-
CID 66966
N,N-Diethyl-N'-oleoylethylenediamine
CID 5368041
9-Octadecenamide, N-(1-methylethyl)-, (9Z)-
CID 6436377
2,2,5-trimethyl-N-[(3S)-2-oxoazepan-3-yl]hex-4-enamide
CID 11173161
N-[(3S)-2-oxoazepan-3-yl]undec-10-enamide
CID 11197173
(Z)-N-[(3R)-2-oxoazepan-3-yl]octadec-9-enamide
CID 11280819
(Z)-N-[(3S)-2-oxoazepan-3-yl]octadec-9-enamide
CID 11292285
N-(4-Aminobutyl)oleamide
CID 86745897
9,12-Octadecadienamide, N-(1-methylethyl)-, (Z,Z)-
CID 6444518
(E)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]dodec-2-enamide
CID 11198073
Aminoethyloleylamide
CID 15061804

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide?
The IUPAC name of (Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide (CID 11748851) is (Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide.
What is the SMILES notation for (Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide?
The canonical SMILES for (Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide is CCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of (Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide?
The InChIKey is ZBTPCKHISMCAQZ-AQWUKCDYSA-N. The full InChI is InChI=1S/C22H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-20-17-15-16-19-23-22(20)26/h7-8,20H,2-6,9-19H2,1H3,(H,23,26)(H,24,25)/b8-7-/t20-/m0/s1.
What are the key properties of (Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide?
(Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide has a molecular weight of 364.57 g/mol, XLogP of 5.03, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3S)-2-oxoazepan-3-yl]hexadec-9-enamide is sourced from PubChem (CID 11748851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).