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

C16H22N2O3 — CID 62898366

IUPAC4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
SMILESCc1ccc(OCCC(=O)N2CCCNC(=O)C2)cc1C
InChIInChI=1S/C16H22N2O3/c1-12-4-5-14(10-13(12)2)21-9-6-16(20)18-8-3-7-17-15(19)11-18/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,19)
InChIKeyJIVAYWMQYNYYSK-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.42
Rot. Bonds4

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

4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one (PubChem CID 62898366) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
PubChem CID62898366
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
SMILESCc1ccc(OCCC(=O)N2CCCNC(=O)C2)cc1C
InChIInChI=1S/C16H22N2O3/c1-12-4-5-14(10-13(12)2)21-9-6-16(20)18-8-3-7-17-15(19)11-18/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,19)
InChIKeyJIVAYWMQYNYYSK-UHFFFAOYSA-N
XLogP1.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62897014
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182
4-(4-phenoxybutanoyl)-1,4-diazepan-2-one
CID 29257758
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one
CID 62897024
4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one
CID 62896074
1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione
CID 31097688
(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696669
4-pentanoyl-1,4-diazepan-2-one
CID 62898703
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546612
4-(2,6-dimethylbenzoyl)-1,4-diazepan-2-one
CID 113258340
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 119664515

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one (CID 62898366) is 4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one is Cc1ccc(OCCC(=O)N2CCCNC(=O)C2)cc1C.
What is the InChIKey of 4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one?
The InChIKey is JIVAYWMQYNYYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-4-5-14(10-13(12)2)21-9-6-16(20)18-8-3-7-17-15(19)11-18/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,19).
What are the key properties of 4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one?
4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one has a molecular weight of 290.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62898366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).