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

C18H28N2O — CID 42368618

IUPAC1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1ccccc1CN1CCN(CC(C)(C)C)CCC1=O
InChIInChI=1S/C18H28N2O/c1-15-7-5-6-8-16(15)13-20-12-11-19(10-9-17(20)21)14-18(2,3)4/h5-8H,9-14H2,1-4H3
InChIKeyTWVVCVYPIJUYTL-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.08
Rot. Bonds3

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

1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 42368618) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID42368618
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1ccccc1CN1CCN(CC(C)(C)C)CCC1=O
InChIInChI=1S/C18H28N2O/c1-15-7-5-6-8-16(15)13-20-12-11-19(10-9-17(20)21)14-18(2,3)4/h5-8H,9-14H2,1-4H3
InChIKeyTWVVCVYPIJUYTL-UHFFFAOYSA-N
XLogP3.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-methylphenyl)methyl]piperidine-2,4-dione
CID 79515595
1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110290772
1-(2,2-dimethylpropyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 110290792
1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione
CID 42348606
1-[(2-methylphenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837741
1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26337012
4-chloro-5-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138484167
1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42430143
1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063905
1-(2-aminophenyl)-3-[(2-methylphenyl)methyl]imidazolidin-2-one
CID 115512876
1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one
CID 71504914
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one (CID 42368618) is 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one is Cc1ccccc1CN1CCN(CC(C)(C)C)CCC1=O.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is TWVVCVYPIJUYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-15-7-5-6-8-16(15)13-20-12-11-19(10-9-17(20)21)14-18(2,3)4/h5-8H,9-14H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one?
1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 288.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42368618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).