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

C16H27Cl2N3O2 — CID 120597206

IUPAC4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1Cc2ccccc2N(C)CC1C.Cl.Cl
InChIInChI=1S/C16H25N3O2.2ClH/c1-12-10-18(2)15-7-5-4-6-13(15)11-19(12)16(20)8-14(9-17)21-3;;/h4-7,12,14H,8-11,17H2,1-3H3;2*1H
InChIKeyDZLUUIXLDLCLKN-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.06
Rot. Bonds4

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

4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride (PubChem CID 120597206) has the molecular formula C16H27Cl2N3O2 and a molecular weight of 364.32 g/mol. Its IUPAC name is 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride
PubChem CID120597206
Molecular FormulaC16H27Cl2N3O2
Molecular Weight364.32 g/mol
Exact Mass363.15
IUPAC Name4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1Cc2ccccc2N(C)CC1C.Cl.Cl
InChIInChI=1S/C16H25N3O2.2ClH/c1-12-10-18(2)15-7-5-4-6-13(15)11-19(12)16(20)8-14(9-17)21-3;;/h4-7,12,14H,8-11,17H2,1-3H3;2*1H
InChIKeyDZLUUIXLDLCLKN-UHFFFAOYSA-N
XLogP2.06
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one
CID 124695776
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one
CID 119893341
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one
CID 120565781
4-amino-3-methoxy-1-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)butan-1-one;dihydrochloride
CID 120596557
4-amino-3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 103154159
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 124614824
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 96569665
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
CID 96569671
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99817940
1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 126785115
(3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 97094696
1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 71975456

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride (CID 120597206) is 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride is COC(CN)CC(=O)N1Cc2ccccc2N(C)CC1C.Cl.Cl.
What is the InChIKey of 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride?
The InChIKey is DZLUUIXLDLCLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.2ClH/c1-12-10-18(2)15-7-5-4-6-13(15)11-19(12)16(20)8-14(9-17)21-3;;/h4-7,12,14H,8-11,17H2,1-3H3;2*1H.
What are the key properties of 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride?
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride has a molecular weight of 364.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride is sourced from PubChem (CID 120597206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).