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

C16H22N2O3 — CID 62897014

IUPAC4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
SMILESCc1ccc(OCCC(=O)N2CCCNC(=O)C2)c(C)c1
InChIInChI=1S/C16H22N2O3/c1-12-4-5-14(13(2)10-12)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)
InChIKeyZRUYDUHJEVOMFT-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.42
Rot. Bonds4

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

4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one (PubChem CID 62897014) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
PubChem CID62897014
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
SMILESCc1ccc(OCCC(=O)N2CCCNC(=O)C2)c(C)c1
InChIInChI=1S/C16H22N2O3/c1-12-4-5-14(13(2)10-12)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)
InChIKeyZRUYDUHJEVOMFT-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

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Related Compounds

1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62898366
4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one
CID 62896074
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 134035369
3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578824
3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 8549384
3-(2,4-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124594599
4-(4-phenoxybutanoyl)-1,4-diazepan-2-one
CID 29257758
4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one
CID 62897024
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39306106

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one (CID 62897014) is 4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one is Cc1ccc(OCCC(=O)N2CCCNC(=O)C2)c(C)c1.
What is the InChIKey of 4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one?
The InChIKey is ZRUYDUHJEVOMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-4-5-14(13(2)10-12)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-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one?
4-[3-(2,4-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-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62897014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).