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

C16H27NO2 — CID 101016447

IUPAC2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
SMILESCCCCN1CC2CCC(CCO)=CC2CCC1=O
InChIInChI=1S/C16H27NO2/c1-2-3-9-17-12-15-5-4-13(8-10-18)11-14(15)6-7-16(17)19/h11,14-15,18H,2-10,12H2,1H3
InChIKeyQGWWTZSPTWMVLD-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.74
Rot. Bonds5

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

2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one (PubChem CID 101016447) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
PubChem CID101016447
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
SMILESCCCCN1CC2CCC(CCO)=CC2CCC1=O
InChIInChI=1S/C16H27NO2/c1-2-3-9-17-12-15-5-4-13(8-10-18)11-14(15)6-7-16(17)19/h11,14-15,18H,2-10,12H2,1H3
InChIKeyQGWWTZSPTWMVLD-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-hydroxyethyl)-2-methyl-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one
CID 101016448
N-(2-cyanoethyl)-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide
CID 38030138
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 38030146
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 38030151
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-pyrrolidin-1-ylethanone
CID 38030183
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methylacetamide
CID 85500843
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 85500844
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 85500845
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-pyrrolidin-1-ylethanone
CID 85500850

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
The IUPAC name of 2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one (CID 101016447) is 2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one.
What is the SMILES notation for 2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
The canonical SMILES for 2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one is CCCCN1CC2CCC(CCO)=CC2CCC1=O.
What is the InChIKey of 2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
The InChIKey is QGWWTZSPTWMVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-2-3-9-17-12-15-5-4-13(8-10-18)11-14(15)6-7-16(17)19/h11,14-15,18H,2-10,12H2,1H3.
What are the key properties of 2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one?
2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one has a molecular weight of 265.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-(2-hydroxyethyl)-4,5,5a,8,9,9a-hexahydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 101016447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).