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

C15H22N2O — CID 42275697

IUPAC1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one
SMILESCc1ccc(C)c(CN2CCC(=O)N(C)CC2)c1
InChIInChI=1S/C15H22N2O/c1-12-4-5-13(2)14(10-12)11-17-7-6-15(18)16(3)8-9-17/h4-5,10H,6-9,11H2,1-3H3
InChIKeyKDNOTNKWSLZQMW-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.97
Rot. Bonds2

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

1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one (PubChem CID 42275697) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one
PubChem CID42275697
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one
SMILESCc1ccc(C)c(CN2CCC(=O)N(C)CC2)c1
InChIInChI=1S/C15H22N2O/c1-12-4-5-13(2)14(10-12)11-17-7-6-15(18)16(3)8-9-17/h4-5,10H,6-9,11H2,1-3H3
InChIKeyKDNOTNKWSLZQMW-UHFFFAOYSA-N
XLogP1.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-1,4-diazepan-5-one
CID 239726
(3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile
CID 24761232
4-[(2-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-5-one
CID 44169938
4-[(2-Methylphenyl)methyl]-1-(3-phenylprop-2-enyl)-1,4-diazepan-5-one
CID 52944173
[4-[(2,4-Dimethylphenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 156011446
1-[(2,4-Dimethylphenyl)methyl]-4-methyl-1,4-diazepane
CID 765577
US11203600, Example 5
CID 142476076
1-[4-[(3-Methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19325375
3-(4-Benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile
CID 6499872
4-(2-Azidoethyl)-1-benzyl-1,4-diazepan-5-one
CID 24761335
4-[(1S)-2-azido-1-phenylethyl]-1-methyl-1,4-diazepan-5-one
CID 24761227
2-methyl-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)propan-1-one
CID 118740541

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one (CID 42275697) is 1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one is Cc1ccc(C)c(CN2CCC(=O)N(C)CC2)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one?
The InChIKey is KDNOTNKWSLZQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-4-5-13(2)14(10-12)11-17-7-6-15(18)16(3)8-9-17/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one?
1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one has a molecular weight of 246.35 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 42275697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).