1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea

C17H33N3O2 — CID 11392789

IUPAC1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCCCCCCCCCCNC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C17H33N3O2/c1-2-3-4-5-6-7-8-10-14-19-17(22)20-15-12-9-11-13-18-16(15)21/h15H,2-14H2,1H3,(H,18,21)(H2,19,20,22)/t15-/m0/s1
InChIKeyLFYFLBUYMJIFIZ-HNNXBMFYSA-N
MW311.47 g/mol
LogP3.10
Rot. Bonds10

About 1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea

1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 11392789) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID11392789
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCCCCCCCCCCNC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C17H33N3O2/c1-2-3-4-5-6-7-8-10-14-19-17(22)20-15-12-9-11-13-18-16(15)21/h15H,2-14H2,1H3,(H,18,21)(H2,19,20,22)/t15-/m0/s1
InChIKeyLFYFLBUYMJIFIZ-HNNXBMFYSA-N
XLogP3.10
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-2-oxoazepan-3-yl]octadecanamide
CID 11246417
3-(dodecylamino)piperidin-2-one
CID 63492267
3-(pentylamino)piperidin-2-one
CID 62093756
1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea
CID 94058400
1-undecyl-3-[(1R)-2-(undecylcarbamoylamino)cyclohexyl]urea
CID 91230133
1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94221416
2-methyl-4-[(2-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 80541957
(2R)-2-ethyl-N-[(3S)-2-oxoazepan-3-yl]hexanamide
CID 11379810
ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate
CID 7004152
(3R)-3-hydroxy-N-[(3R)-2-oxopiperidin-3-yl]hexadecanamide
CID 10595238
1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea
CID 47248756
ethyl N-[(3R)-2-oxoazepan-3-yl]carbamate
CID 10821898

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea (CID 11392789) is 1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea is CCCCCCCCCCNC(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is LFYFLBUYMJIFIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-2-3-4-5-6-7-8-10-14-19-17(22)20-15-12-9-11-13-18-16(15)21/h15H,2-14H2,1H3,(H,18,21)(H2,19,20,22)/t15-/m0/s1.
What are the key properties of 1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea?
1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 311.47 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 11392789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).