3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride

C19H25Cl2N3O — CID 120613000

IUPAC3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride
SMILESCN1CCN(C(=O)CCc2ccccc2N)c2ccccc2C1.Cl.Cl
InChIInChI=1S/C19H23N3O.2ClH/c1-21-12-13-22(18-9-5-3-7-16(18)14-21)19(23)11-10-15-6-2-4-8-17(15)20;;/h2-9H,10-14,20H2,1H3;2*1H
InChIKeyYOFZSZZOSUWCNJ-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.52
Rot. Bonds3

About 3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride

3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride (PubChem CID 120613000) has the molecular formula C19H25Cl2N3O and a molecular weight of 382.34 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride
PubChem CID120613000
Molecular FormulaC19H25Cl2N3O
Molecular Weight382.34 g/mol
Exact Mass381.14
IUPAC Name3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride
SMILESCN1CCN(C(=O)CCc2ccccc2N)c2ccccc2C1.Cl.Cl
InChIInChI=1S/C19H23N3O.2ClH/c1-21-12-13-22(18-9-5-3-7-16(18)14-21)19(23)11-10-15-6-2-4-8-17(15)20;;/h2-9H,10-14,20H2,1H3;2*1H
InChIKeyYOFZSZZOSUWCNJ-UHFFFAOYSA-N
XLogP3.52
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;dihydrochloride
CID 119878127
3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one
CID 71931108
3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride
CID 119953711
3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride
CID 120612401
4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 146134668
3-(2-aminophenyl)-1-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
CID 120613481
4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride
CID 120596557
2-(2-ethoxyphenoxy)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
CID 167894695
2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
CID 97239804
4-[3-(2-aminophenyl)propanoyl]-N-ethylpiperazine-1-carboxamide;hydrochloride
CID 120608383
3-(2-aminophenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 120612041
3-(5-amino-2,4-dimethoxyphenyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 82183966

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride (CID 120613000) is 3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride is CN1CCN(C(=O)CCc2ccccc2N)c2ccccc2C1.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride?
The InChIKey is YOFZSZZOSUWCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.2ClH/c1-21-12-13-22(18-9-5-3-7-16(18)14-21)19(23)11-10-15-6-2-4-8-17(15)20;;/h2-9H,10-14,20H2,1H3;2*1H.
What are the key properties of 3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride?
3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride has a molecular weight of 382.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 120613000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).