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

C15H25Cl2N3O2 — CID 120596557

IUPAC4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCN(C)Cc2ccccc21.Cl.Cl
InChIInChI=1S/C15H23N3O2.2ClH/c1-17-7-8-18(15(19)9-13(10-16)20-2)14-6-4-3-5-12(14)11-17;;/h3-6,13H,7-11,16H2,1-2H3;2*1H
InChIKeyVNEZWTUPFAGVSV-UHFFFAOYSA-N
MW350.29 g/mol
LogP1.67
Rot. Bonds4

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

4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride (PubChem CID 120596557) has the molecular formula C15H25Cl2N3O2 and a molecular weight of 350.29 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride
PubChem CID120596557
Molecular FormulaC15H25Cl2N3O2
Molecular Weight350.29 g/mol
Exact Mass349.13
IUPAC Name4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCN(C)Cc2ccccc21.Cl.Cl
InChIInChI=1S/C15H23N3O2.2ClH/c1-17-7-8-18(15(19)9-13(10-16)20-2)14-6-4-3-5-12(14)11-17;;/h3-6,13H,7-11,16H2,1-2H3;2*1H
InChIKeyVNEZWTUPFAGVSV-UHFFFAOYSA-N
XLogP1.67
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-amino-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-3-phenylpropan-1-one;dihydrochloride
CID 119953711
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride
CID 120597206
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
2-(2-ethoxyphenoxy)-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
CID 167894695
4-amino-3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 103154159
4-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 146134668
2-[(2R)-1,4-dithian-2-yl]-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)ethanone
CID 97239804
(5S)-5-[2-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 167765151
4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120594946
1-(4-amino-3-methoxybutanoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 120587533

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride (CID 120596557) is 4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride is COC(CN)CC(=O)N1CCN(C)Cc2ccccc21.Cl.Cl.
What is the InChIKey of 4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride?
The InChIKey is VNEZWTUPFAGVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.2ClH/c1-17-7-8-18(15(19)9-13(10-16)20-2)14-6-4-3-5-12(14)11-17;;/h3-6,13H,7-11,16H2,1-2H3;2*1H.
What are the key properties of 4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride?
4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride has a molecular weight of 350.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 120596557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).