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

C13H18N2O — CID 53409912

IUPAC4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1ccc(CN2CCNCCC2=O)cc1
InChIInChI=1S/C13H18N2O/c1-11-2-4-12(5-3-11)10-15-9-8-14-7-6-13(15)16/h2-5,14H,6-10H2,1H3
InChIKeyWHIVKULULLWRNZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.32
Rot. Bonds2

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

4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 53409912) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID53409912
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1ccc(CN2CCNCCC2=O)cc1
InChIInChI=1S/C13H18N2O/c1-11-2-4-12(5-3-11)10-15-9-8-14-7-6-13(15)16/h2-5,14H,6-10H2,1H3
InChIKeyWHIVKULULLWRNZ-UHFFFAOYSA-N
XLogP1.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(4-methylphenyl)methyl]-1,4-diazepan-5-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

7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one
CID 117014946
4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one
CID 115100485
ethane;1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 142142989
1-[(4-fluorophenyl)methyl]azetidin-2-one
CID 175277158
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 26365979
1-[(4-methylphenyl)methyl]imidazolidine
CID 118553690
4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
CID 82296397
1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 55049168
1-[(4-methylphenyl)methyl]-5-thiomorpholin-4-ylazepan-2-one
CID 45225865
4-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
CID 53278552
4-[(4-methylphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 26336928
bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine
CID 20840318

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one (CID 53409912) is 4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one is Cc1ccc(CN2CCNCCC2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is WHIVKULULLWRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11-2-4-12(5-3-11)10-15-9-8-14-7-6-13(15)16/h2-5,14H,6-10H2,1H3.
What are the key properties of 4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one?
4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 218.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 53409912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).