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

C16H27Cl2N3O — CID 119876941

IUPAC(2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride
SMILESCN1CCN(C(=O)[C@@H](N)C(C)(C)C)Cc2ccccc21.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-16(2,3)14(17)15(20)19-10-9-18(4)13-8-6-5-7-12(13)11-19;;/h5-8,14H,9-11,17H2,1-4H3;2*1H/t14-;;/m1../s1
InChIKeyOVVCFLBHKBIFRW-FMOMHUKBSA-N
MW348.32 g/mol
LogP2.68
Rot. Bonds1

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

(2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride (PubChem CID 119876941) has the molecular formula C16H27Cl2N3O and a molecular weight of 348.32 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride
PubChem CID119876941
Molecular FormulaC16H27Cl2N3O
Molecular Weight348.32 g/mol
Exact Mass347.15
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride
SMILESCN1CCN(C(=O)[C@@H](N)C(C)(C)C)Cc2ccccc21.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-16(2,3)14(17)15(20)19-10-9-18(4)13-8-6-5-7-12(13)11-19;;/h5-8,14H,9-11,17H2,1-4H3;2*1H/t14-;;/m1../s1
InChIKeyOVVCFLBHKBIFRW-FMOMHUKBSA-N
XLogP2.68
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812
2-amino-2-methyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)propan-1-one;dihydrochloride
CID 119876914
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 86780212
(2S)-2-amino-3,3-dimethyl-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;dihydrochloride
CID 119898820
2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 103930410
(2S)-2-amino-3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 61148077
2-amino-1-(4-anilinopiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 77309770
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1,3-thiazolidin-4-yl)methanone;dihydrochloride
CID 119876978
N-(3-acetamidophenyl)-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 136523247
(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119900202
2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 75513891

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride (CID 119876941) is (2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride is CN1CCN(C(=O)[C@@H](N)C(C)(C)C)Cc2ccccc21.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride?
The InChIKey is OVVCFLBHKBIFRW-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H25N3O.2ClH/c1-16(2,3)14(17)15(20)19-10-9-18(4)13-8-6-5-7-12(13)11-19;;/h5-8,14H,9-11,17H2,1-4H3;2*1H/t14-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride has a molecular weight of 348.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 119876941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).