4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one

C15H19ClN2O2 — CID 62897024

IUPAC4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one
SMILESCc1ccc(CCC(=O)N2CCCNC(=O)C2)cc1Cl
InChIInChI=1S/C15H19ClN2O2/c1-11-3-4-12(9-13(11)16)5-6-15(20)18-8-2-7-17-14(19)10-18/h3-4,9H,2,5-8,10H2,1H3,(H,17,19)
InChIKeyQKGWCLJWTJLRRW-UHFFFAOYSA-N
MW294.78 g/mol
LogP1.93
Rot. Bonds3

About 4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one

4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one (PubChem CID 62897024) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one
PubChem CID62897024
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one
SMILESCc1ccc(CCC(=O)N2CCCNC(=O)C2)cc1Cl
InChIInChI=1S/C15H19ClN2O2/c1-11-3-4-12(9-13(11)16)5-6-15(20)18-8-2-7-17-14(19)10-18/h3-4,9H,2,5-8,10H2,1H3,(H,17,19)
InChIKeyQKGWCLJWTJLRRW-UHFFFAOYSA-N
XLogP1.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62898366
3-(4-chloro-3-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 145472611
3-(3-chloro-4-methylphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 24638024
3-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylpropan-1-one;methanamine
CID 145472486
4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62897014
4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one
CID 63601524
4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one
CID 62898920
4-pentanoyl-1,4-diazepan-2-one
CID 62898703
4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 62897426
1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione
CID 31097688
4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one
CID 62896074
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one (CID 62897024) is 4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one is Cc1ccc(CCC(=O)N2CCCNC(=O)C2)cc1Cl.
What is the InChIKey of 4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one?
The InChIKey is QKGWCLJWTJLRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-11-3-4-12(9-13(11)16)5-6-15(20)18-8-2-7-17-14(19)10-18/h3-4,9H,2,5-8,10H2,1H3,(H,17,19).
What are the key properties of 4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one?
4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one has a molecular weight of 294.78 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62897024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).