1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one

C14H20N2O — CID 65361855

IUPAC1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
SMILESCc1ccc(C)c(CN2CCCNCC2=O)c1
InChIInChI=1S/C14H20N2O/c1-11-4-5-12(2)13(8-11)10-16-7-3-6-15-9-14(16)17/h4-5,8,15H,3,6-7,9-10H2,1-2H3
InChIKeyABPOMHOFSZLXEL-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.63
Rot. Bonds2

About 1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one

1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 65361855) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
PubChem CID65361855
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
SMILESCc1ccc(C)c(CN2CCCNCC2=O)c1
InChIInChI=1S/C14H20N2O/c1-11-4-5-12(2)13(8-11)10-16-7-3-6-15-9-14(16)17/h4-5,8,15H,3,6-7,9-10H2,1-2H3
InChIKeyABPOMHOFSZLXEL-UHFFFAOYSA-N
XLogP1.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4,6-trimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65362281
1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65362060
1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione
CID 66062258
1-[2-(2-methylphenyl)ethyl]-1,4-diazepan-2-one
CID 82289755
1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one
CID 113471437
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361687
1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 105407900
1-(2,4-dimethylphenyl)-1,4-diazocan-2-one
CID 117016162
1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 113365948
1-[(3,4-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 82930342
1-[(4,7-dimethyl-1H-indol-3-yl)methyl]piperazin-2-one
CID 84636672
3-fluoro-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362331

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one (CID 65361855) is 1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one is Cc1ccc(C)c(CN2CCCNCC2=O)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is ABPOMHOFSZLXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-4-5-12(2)13(8-11)10-16-7-3-6-15-9-14(16)17/h4-5,8,15H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one?
1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 232.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65361855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).