1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione

C17H23NO2 — CID 2097562

IUPAC1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H23NO2/c1-14-6-8-15(9-7-14)16(19)10-11-17(20)18-12-4-2-3-5-13-18/h6-9H,2-5,10-13H2,1H3
InChIKeyIVPCYCHXQXSKTH-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.36
Rot. Bonds4

About 1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione

1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 2097562) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
PubChem CID2097562
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H23NO2/c1-14-6-8-15(9-7-14)16(19)10-11-17(20)18-12-4-2-3-5-13-18/h6-9H,2-5,10-13H2,1H3
InChIKeyIVPCYCHXQXSKTH-UHFFFAOYSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 134039071
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546080
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545552
1-[4-(2-methoxyacetyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535244
1-(4-methylphenyl)-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butane-1,4-dione
CID 55662229
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545696
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 122119448
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione (CID 2097562) is 1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is IVPCYCHXQXSKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-14-6-8-15(9-7-14)16(19)10-11-17(20)18-12-4-2-3-5-13-18/h6-9H,2-5,10-13H2,1H3.
What are the key properties of 1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione?
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 273.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 2097562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).