(3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone

C20H31N3O — CID 119896962

IUPAC(3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CCN(C(=O)C2CCCC(N)C2)CCN1Cc1ccccc1
InChIInChI=1S/C20H31N3O/c1-16-10-11-22(20(24)18-8-5-9-19(21)14-18)12-13-23(16)15-17-6-3-2-4-7-17/h2-4,6-7,16,18-19H,5,8-15,21H2,1H3
InChIKeyIMYJZQFTLAGFSF-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.63
Rot. Bonds3

About (3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone

(3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 119896962) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is (3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
PubChem CID119896962
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name(3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CCN(C(=O)C2CCCC(N)C2)CCN1Cc1ccccc1
InChIInChI=1S/C20H31N3O/c1-16-10-11-22(20(24)18-8-5-9-19(21)14-18)12-13-23(16)15-17-6-3-2-4-7-17/h2-4,6-7,16,18-19H,5,8-15,21H2,1H3
InChIKeyIMYJZQFTLAGFSF-UHFFFAOYSA-N
XLogP2.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone 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

(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
(3-aminocyclohexyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875229
(4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
CID 71993193
(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 119896976
4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one
CID 119897008
(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 91660417
(3-aminocyclohexyl)-(3-methyl-4-phenylpiperidin-1-yl)methanone
CID 119805710
(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119860777
(3-aminocyclohexyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 119724972
(3-aminocyclohexyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 119834669
1-[4-(3-aminocyclohexanecarbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119399092
1-(3-aminocyclohexanecarbonyl)piperidine-4-carboxylic acid
CID 63046092

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone (CID 119896962) is (3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone is CC1CCN(C(=O)C2CCCC(N)C2)CCN1Cc1ccccc1.
What is the InChIKey of (3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is IMYJZQFTLAGFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-16-10-11-22(20(24)18-8-5-9-19(21)14-18)12-13-23(16)15-17-6-3-2-4-7-17/h2-4,6-7,16,18-19H,5,8-15,21H2,1H3.
What are the key properties of (3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone?
(3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 329.49 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119896962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).