(3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone

C18H27N3O — CID 119738099

IUPAC(3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
SMILESCC1CN(C)c2ccccc2N(C(=O)C2CCCC(N)C2)C1
InChIInChI=1S/C18H27N3O/c1-13-11-20(2)16-8-3-4-9-17(16)21(12-13)18(22)14-6-5-7-15(19)10-14/h3-4,8-9,13-15H,5-7,10-12,19H2,1-2H3
InChIKeyQUVVFMCIXYOQLM-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.62
Rot. Bonds1

About (3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone

(3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone (PubChem CID 119738099) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
PubChem CID119738099
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
SMILESCC1CN(C)c2ccccc2N(C(=O)C2CCCC(N)C2)C1
InChIInChI=1S/C18H27N3O/c1-13-11-20(2)16-8-3-4-9-17(16)21(12-13)18(22)14-6-5-7-15(19)10-14/h3-4,8-9,13-15H,5-7,10-12,19H2,1-2H3
InChIKeyQUVVFMCIXYOQLM-UHFFFAOYSA-N
XLogP2.62
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-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

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone (CID 119738099) is (3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone is CC1CN(C)c2ccccc2N(C(=O)C2CCCC(N)C2)C1.
What is the InChIKey of (3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is QUVVFMCIXYOQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-13-11-20(2)16-8-3-4-9-17(16)21(12-13)18(22)14-6-5-7-15(19)10-14/h3-4,8-9,13-15H,5-7,10-12,19H2,1-2H3.
What are the key properties of (3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone?
(3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 301.43 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 119738099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).