N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride

C17H28Cl2N4O3S — CID 119656189

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride
SMILESCN(CC(C)(C)CN)C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21.Cl.Cl
InChIInChI=1S/C17H26N4O3S.2ClH/c1-17(2,11-18)12-20(3)16(22)9-21-14-8-6-5-7-13(14)19-15(21)10-25(4,23)24;;/h5-8H,9-12,18H2,1-4H3;2*1H
InChIKeyRXRAEPGDXSLNNF-UHFFFAOYSA-N
MW439.41 g/mol
LogP1.87
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride

N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride (PubChem CID 119656189) has the molecular formula C17H28Cl2N4O3S and a molecular weight of 439.41 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride
PubChem CID119656189
Molecular FormulaC17H28Cl2N4O3S
Molecular Weight439.41 g/mol
Exact Mass438.13
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride
SMILESCN(CC(C)(C)CN)C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21.Cl.Cl
InChIInChI=1S/C17H26N4O3S.2ClH/c1-17(2,11-18)12-20(3)16(22)9-21-14-8-6-5-7-13(14)19-15(21)10-25(4,23)24;;/h5-8H,9-12,18H2,1-4H3;2*1H
InChIKeyRXRAEPGDXSLNNF-UHFFFAOYSA-N
XLogP1.87
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119653244
N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 46662294
N-(3-amino-2,2-dimethylpropyl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-methylacetamide;hydrochloride
CID 119654789
methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate
CID 55608393
N-butyl-2-(2-ethylbenzimidazol-1-yl)-N-methylacetamide
CID 16996476
N-(1-methylpyrazol-3-yl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 35747603
N-[1-(aminomethyl)cyclopentyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 119567768
2-(2-ethylbenzimidazol-1-yl)-N,N-di(propan-2-yl)acetamide
CID 16996472
N-cyclooctyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 34366434
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone
CID 51250220
2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30889458
N-(2-amino-1-cyclohexylethyl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 119591544

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride (CID 119656189) is N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride is CN(CC(C)(C)CN)C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21.Cl.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride?
The InChIKey is RXRAEPGDXSLNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S.2ClH/c1-17(2,11-18)12-20(3)16(22)9-21-14-8-6-5-7-13(14)19-15(21)10-25(4,23)24;;/h5-8H,9-12,18H2,1-4H3;2*1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride?
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride has a molecular weight of 439.41 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride is sourced from PubChem (CID 119656189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).