2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one

C20H35NO — CID 134923150

IUPAC2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
SMILESCCCCCCC1=CC2CCC(=O)N(CCCC)CC2CC1
InChIInChI=1S/C20H35NO/c1-3-5-7-8-9-17-10-11-19-16-21(14-6-4-2)20(22)13-12-18(19)15-17/h15,18-19H,3-14,16H2,1-2H3
InChIKeySFHGPAURBVOTHS-UHFFFAOYSA-N
MW305.51 g/mol
LogP5.33
Rot. Bonds8

About 2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one

2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one (PubChem CID 134923150) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is 2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
PubChem CID134923150
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Name2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
SMILESCCCCCCC1=CC2CCC(=O)N(CCCC)CC2CC1
InChIInChI=1S/C20H35NO/c1-3-5-7-8-9-17-10-11-19-16-21(14-6-4-2)20(22)13-12-18(19)15-17/h15,18-19H,3-14,16H2,1-2H3
InChIKeySFHGPAURBVOTHS-UHFFFAOYSA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one with MolForge

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Related Compounds

(1R,10S)-12-methyl-5-azatricyclo[8.4.0.01,5]tetradec-12-en-6-one
CID 16059888
hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one
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N-oleoyl-4-methylpiperidin
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N,N-diisoamyloleamide
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1-[4-(Azepane-1-carbonyl)piperidin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 53594219
(6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one
CID 71164858
7,9-Dimethyl-6-hexadecenoic acid pyrrolidide
CID 73835834
1-Methyl-3-(3-oxocyclohex-1-enyl)azepan-2-one
CID 86316241
9-Methyl-11-hexadecenoic acid pyrrolidide
CID 129726335
N-oleoyl-4-ethylpiperidine
CID 129727935
N-oleoyl-4-nonylpiperidine
CID 129727944

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
The IUPAC name of 2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one (CID 134923150) is 2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one.
What is the SMILES notation for 2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
The canonical SMILES for 2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one is CCCCCCC1=CC2CCC(=O)N(CCCC)CC2CC1.
What is the InChIKey of 2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
The InChIKey is SFHGPAURBVOTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO/c1-3-5-7-8-9-17-10-11-19-16-21(14-6-4-2)20(22)13-12-18(19)15-17/h15,18-19H,3-14,16H2,1-2H3.
What are the key properties of 2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one has a molecular weight of 305.51 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-hexyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 134923150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).