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

C19H25Cl2N3O — CID 119953711

IUPAC3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride
SMILESCN1CCN(C(=O)CC(N)c2ccccc2)c2ccccc2C1.Cl.Cl
InChIInChI=1S/C19H23N3O.2ClH/c1-21-11-12-22(18-10-6-5-9-16(18)14-21)19(23)13-17(20)15-7-3-2-4-8-15;;/h2-10,17H,11-14,20H2,1H3;2*1H
InChIKeyJEBVAZWODXPVJL-UHFFFAOYSA-N
MW382.33 g/mol
LogP3.40
Rot. Bonds3

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

3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119953711) has the molecular formula C19H25Cl2N3O and a molecular weight of 382.33 g/mol. Its IUPAC name is 3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride
PubChem CID119953711
Molecular FormulaC19H25Cl2N3O
Molecular Weight382.33 g/mol
Exact Mass381.14
IUPAC Name3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride
SMILESCN1CCN(C(=O)CC(N)c2ccccc2)c2ccccc2C1.Cl.Cl
InChIInChI=1S/C19H23N3O.2ClH/c1-21-11-12-22(18-10-6-5-9-16(18)14-21)19(23)13-17(20)15-7-3-2-4-8-15;;/h2-10,17H,11-14,20H2,1H3;2*1H
InChIKeyJEBVAZWODXPVJL-UHFFFAOYSA-N
XLogP3.40
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone;dihydrochloride
CID 119878127
4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride
CID 120596557
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
3-(2-aminophenyl)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one;dihydrochloride
CID 120613000
3-cyclopropyl-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)propan-1-one
CID 71931108
4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 146134668
3-amino-1-(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-phenylpropan-1-one
CID 119951464
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
3-amino-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-phenylpropanamide
CID 119950519
3-amino-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952731
(5S)-5-[2-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 167765151

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride (CID 119953711) is 3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride is CN1CCN(C(=O)CC(N)c2ccccc2)c2ccccc2C1.Cl.Cl.
What is the InChIKey of 3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is JEBVAZWODXPVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.2ClH/c1-21-11-12-22(18-10-6-5-9-16(18)14-21)19(23)13-17(20)15-7-3-2-4-8-15;;/h2-10,17H,11-14,20H2,1H3;2*1H.
What are the key properties of 3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride?
3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 382.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119953711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).