(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride

C20H25ClN4O — CID 119760560

IUPAC(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(-n2cnc3ccccc32)cc1.Cl
InChIInChI=1S/C20H24N4O.ClH/c1-20(2,3)18(21)19(25)22-12-14-8-10-15(11-9-14)24-13-23-16-6-4-5-7-17(16)24;/h4-11,13,18H,12,21H2,1-3H3,(H,22,25);1H/t18-;/m1./s1
InChIKeyKHJOQXXGWQAJFM-GMUIIQOCSA-N
MW372.90 g/mol
LogP3.44
Rot. Bonds4

About (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119760560) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119760560
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccc(-n2cnc3ccccc32)cc1.Cl
InChIInChI=1S/C20H24N4O.ClH/c1-20(2,3)18(21)19(25)22-12-14-8-10-15(11-9-14)24-13-23-16-6-4-5-7-17(16)24;/h4-11,13,18H,12,21H2,1-3H3,(H,22,25);1H/t18-;/m1./s1
InChIKeyKHJOQXXGWQAJFM-GMUIIQOCSA-N
XLogP3.44
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-(benzimidazol-1-yl)phenyl]-3,3-dimethylbutanamide
CID 119834362
(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119310153
(2R)-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 52535721
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(2-hydroxyphenyl)urea
CID 169434130
7-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]heptanamide
CID 119760545
3-[[4-(benzimidazol-1-yl)phenyl]methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 49133984
4-(acetamidomethyl)-N-[4-(benzimidazol-1-yl)phenyl]benzamide
CID 39964592
1-[4-(benzimidazol-1-yl)phenyl]propan-2-amine
CID 55237590
N-[[4-(benzimidazol-1-yl)phenyl]methyl]pyrazine-2-carboxamide
CID 49004009
1-[[4-(benzimidazol-1-yl)phenyl]methyl]-3-(3-ethylpyrrol-1-yl)urea
CID 169434122
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
(2S)-2-amino-3,3-dimethyl-N-(pyridin-4-ylmethyl)butanamide
CID 61148496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride (CID 119760560) is (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCc1ccc(-n2cnc3ccccc32)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is KHJOQXXGWQAJFM-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H24N4O.ClH/c1-20(2,3)18(21)19(25)22-12-14-8-10-15(11-9-14)24-13-23-16-6-4-5-7-17(16)24;/h4-11,13,18H,12,21H2,1-3H3,(H,22,25);1H/t18-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 372.90 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-(benzimidazol-1-yl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119760560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).