1-(azepan-4-yl)-4-methylpent-3-en-2-one

C12H21NO — CID 123675282

IUPAC1-(azepan-4-yl)-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)CC1CCCNCC1
InChIInChI=1S/C12H21NO/c1-10(2)8-12(14)9-11-4-3-6-13-7-5-11/h8,11,13H,3-7,9H2,1-2H3
InChIKeyNWWGBUIEWZFJJX-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.30
Rot. Bonds3

About 1-(azepan-4-yl)-4-methylpent-3-en-2-one

1-(azepan-4-yl)-4-methylpent-3-en-2-one (PubChem CID 123675282) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(azepan-4-yl)-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-(azepan-4-yl)-4-methylpent-3-en-2-one
PubChem CID123675282
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(azepan-4-yl)-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)CC1CCCNCC1
InChIInChI=1S/C12H21NO/c1-10(2)8-12(14)9-11-4-3-6-13-7-5-11/h8,11,13H,3-7,9H2,1-2H3
InChIKeyNWWGBUIEWZFJJX-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-piperidin-4-ylbut-3-en-2-one
CID 116559893
1-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylpent-3-en-2-one
CID 116588455
3-[(4R)-azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58465003
ethyl 2-(azocan-5-yl)acetate
CID 123423074
N-ethyl-3-methyl-N-(piperidin-4-ylmethyl)but-2-enamide
CID 79721059
4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one
CID 129490168
4-[2-[(4R)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one
CID 129490167
2-(azepan-4-ylmethyl)-3-hydroxypropanoic acid
CID 83819373
3-methyl-N-piperidin-3-ylbut-2-enamide
CID 63321543
1-cyclohexyl-4-hydroxyhex-3-en-2-one
CID 140897680
3-cyclopentyl-2-oxopropanal
CID 154198194
2-[(4R)-azepan-4-yl]ethanol
CID 98601299

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-4-yl)-4-methylpent-3-en-2-one?
The IUPAC name of 1-(azepan-4-yl)-4-methylpent-3-en-2-one (CID 123675282) is 1-(azepan-4-yl)-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-(azepan-4-yl)-4-methylpent-3-en-2-one?
The canonical SMILES for 1-(azepan-4-yl)-4-methylpent-3-en-2-one is CC(C)=CC(=O)CC1CCCNCC1.
What is the InChIKey of 1-(azepan-4-yl)-4-methylpent-3-en-2-one?
The InChIKey is NWWGBUIEWZFJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)8-12(14)9-11-4-3-6-13-7-5-11/h8,11,13H,3-7,9H2,1-2H3.
What are the key properties of 1-(azepan-4-yl)-4-methylpent-3-en-2-one?
1-(azepan-4-yl)-4-methylpent-3-en-2-one has a molecular weight of 195.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)-4-methylpent-3-en-2-one is sourced from PubChem (CID 123675282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).