3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one

C19H22N2O — CID 119521252

IUPAC3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCNCc2ccccc21
InChIInChI=1S/C19H22N2O/c1-15-6-2-3-7-16(15)10-11-19(22)21-13-12-20-14-17-8-4-5-9-18(17)21/h2-9,20H,10-14H2,1H3
InChIKeyZQIGIIVUXYQHCK-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.06
Rot. Bonds3

About 3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one

3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one (PubChem CID 119521252) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
PubChem CID119521252
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCNCc2ccccc21
InChIInChI=1S/C19H22N2O/c1-15-6-2-3-7-16(15)10-11-19(22)21-13-12-20-14-17-8-4-5-9-18(17)21/h2-9,20H,10-14H2,1H3
InChIKeyZQIGIIVUXYQHCK-UHFFFAOYSA-N
XLogP3.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one 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

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
3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521224
N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 79163104
2-(3-hydroxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 63100746
N-methyl-N-[(2-methylphenyl)methyl]-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide;hydrochloride
CID 119921076
3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521161
1-(2,2-dimethylpiperazin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 65460524
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 18333101
(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63101076
(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79808011
2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride
CID 119521215

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one?
The IUPAC name of 3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one (CID 119521252) is 3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one is Cc1ccccc1CCC(=O)N1CCNCc2ccccc21.
What is the InChIKey of 3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one?
The InChIKey is ZQIGIIVUXYQHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-15-6-2-3-7-16(15)10-11-19(22)21-13-12-20-14-17-8-4-5-9-18(17)21/h2-9,20H,10-14H2,1H3.
What are the key properties of 3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one?
3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one has a molecular weight of 294.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one is sourced from PubChem (CID 119521252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).