1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one

C15H22N2O — CID 63258827

IUPAC1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
SMILESCCc1ccc(CN2CCCNC(C)C2=O)cc1
InChIInChI=1S/C15H22N2O/c1-3-13-5-7-14(8-6-13)11-17-10-4-9-16-12(2)15(17)18/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyNZJRAHBWWOJJRY-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.96
Rot. Bonds3

About 1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one

1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 63258827) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
PubChem CID63258827
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
SMILESCCc1ccc(CN2CCCNC(C)C2=O)cc1
InChIInChI=1S/C15H22N2O/c1-3-13-5-7-14(8-6-13)11-17-10-4-9-16-12(2)15(17)18/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyNZJRAHBWWOJJRY-UHFFFAOYSA-N
XLogP1.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 82929772
1-[(3,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258782
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 26365979
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 55169367
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-2-one
CID 63258734
3-ethyl-1-[(4-ethylphenyl)methyl]piperazin-2-one
CID 63601928
3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
CID 63608349
1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258906
1-ethyl-3-methyl-1,4-diazocan-2-one
CID 117016221
3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one
CID 63258689
3-methyl-1-(2-oxopropyl)-1,4-diazepan-2-one
CID 115102162
1-[(1-cyclopentylpyrazol-3-yl)methyl]-3-methyl-1,4-diazepan-2-one
CID 64777103

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one (CID 63258827) is 1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one is CCc1ccc(CN2CCCNC(C)C2=O)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is NZJRAHBWWOJJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-13-5-7-14(8-6-13)11-17-10-4-9-16-12(2)15(17)18/h5-8,12,16H,3-4,9-11H2,1-2H3.
What are the key properties of 1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one?
1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 246.35 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 63258827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).