4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one

C19H28N2O — CID 130892782

IUPAC4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one
SMILESCC1CN(Cc2ccccc2)CCCN1C1CCC(=O)CC1
InChIInChI=1S/C19H28N2O/c1-16-14-20(15-17-6-3-2-4-7-17)12-5-13-21(16)18-8-10-19(22)11-9-18/h2-4,6-7,16,18H,5,8-15H2,1H3
InChIKeyVFSVEOZVJREHPS-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.09
Rot. Bonds3

About 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one

4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one (PubChem CID 130892782) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one
PubChem CID130892782
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one
SMILESCC1CN(Cc2ccccc2)CCCN1C1CCC(=O)CC1
InChIInChI=1S/C19H28N2O/c1-16-14-20(15-17-6-3-2-4-7-17)12-5-13-21(16)18-8-10-19(22)11-9-18/h2-4,6-7,16,18H,5,8-15H2,1H3
InChIKeyVFSVEOZVJREHPS-UHFFFAOYSA-N
XLogP3.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-methylpiperidine
CID 2794856
1-benzyl-4-[(2R)-2-methylpiperidin-1-yl]piperidine
CID 30983085
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
CID 119137919
1-benzylpiperidin-4-one;butane
CID 70571840
1-benzyl-3-methylpiperidin-4-one
CID 560965
2-benzyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10492024
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
5,15-dibenzyl-7-methyl-1,19-dioxa-5,15-diazacyclotricosane
CID 10649698
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
CID 75467745
4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
5-[(2S)-4-benzyl-2-methyl-1,4-diazepan-1-yl]pentan-1-ol
CID 95635546
3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 136527409

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one?
The IUPAC name of 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one (CID 130892782) is 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one.
What is the SMILES notation for 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one?
The canonical SMILES for 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one is CC1CN(Cc2ccccc2)CCCN1C1CCC(=O)CC1.
What is the InChIKey of 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one?
The InChIKey is VFSVEOZVJREHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c1-16-14-20(15-17-6-3-2-4-7-17)12-5-13-21(16)18-8-10-19(22)11-9-18/h2-4,6-7,16,18H,5,8-15H2,1H3.
What are the key properties of 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one?
4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one has a molecular weight of 300.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)cyclohexan-1-one is sourced from PubChem (CID 130892782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).