2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone

C17H25N3O — CID 167990196

IUPAC2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
SMILESN[C@@H]1CCCC[C@@H]1CC(=O)N1CCNCc2ccccc21
InChIInChI=1S/C17H25N3O/c18-15-7-3-1-5-13(15)11-17(21)20-10-9-19-12-14-6-2-4-8-16(14)20/h2,4,6,8,13,15,19H,1,3,5,7,9-12,18H2/t13-,15-/m1/s1
InChIKeyATANOCICHFUKOJ-UKRRQHHQSA-N
MW287.41 g/mol
LogP2.03
Rot. Bonds2

About 2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone

2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone (PubChem CID 167990196) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
PubChem CID167990196
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
SMILESN[C@@H]1CCCC[C@@H]1CC(=O)N1CCNCc2ccccc21
InChIInChI=1S/C17H25N3O/c18-15-7-3-1-5-13(15)11-17(21)20-10-9-19-12-14-6-2-4-8-16(14)20/h2,4,6,8,13,15,19H,1,3,5,7,9-12,18H2/t13-,15-/m1/s1
InChIKeyATANOCICHFUKOJ-UKRRQHHQSA-N
XLogP2.03
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone 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

2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride
CID 119521215
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone
CID 83136373
cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521255
2-(3-hydroxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 63100746
2-(1-methoxycyclobutyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 103557265
3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521161
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one
CID 55178426
3-methoxy-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 55178045
azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79151682
piperidin-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79155023
2-cyclopropyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 81478559
3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 119521252

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The IUPAC name of 2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone (CID 167990196) is 2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone is N[C@@H]1CCCC[C@@H]1CC(=O)N1CCNCc2ccccc21.
What is the InChIKey of 2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The InChIKey is ATANOCICHFUKOJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H25N3O/c18-15-7-3-1-5-13(15)11-17(21)20-10-9-19-12-14-6-2-4-8-16(14)20/h2,4,6,8,13,15,19H,1,3,5,7,9-12,18H2/t13-,15-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone has a molecular weight of 287.41 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-aminocyclohexyl]-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 167990196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).