(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride

C15H24Cl2N4O — CID 119835126

IUPAC(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCCc1nc2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C15H22N4O.2ClH/c1-15(2,3)13(16)14(20)17-9-8-12-18-10-6-4-5-7-11(10)19-12;;/h4-7,13H,8-9,16H2,1-3H3,(H,17,20)(H,18,19);2*1H/t13-;;/m1../s1
InChIKeyREGJCVFBPAIHPX-FFXKMJQXSA-N
MW347.29 g/mol
LogP2.44
Rot. Bonds4

About (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride

(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride (PubChem CID 119835126) has the molecular formula C15H24Cl2N4O and a molecular weight of 347.29 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride
PubChem CID119835126
Molecular FormulaC15H24Cl2N4O
Molecular Weight347.29 g/mol
Exact Mass346.13
IUPAC Name(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCCc1nc2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C15H22N4O.2ClH/c1-15(2,3)13(16)14(20)17-9-8-12-18-10-6-4-5-7-11(10)19-12;;/h4-7,13H,8-9,16H2,1-3H3,(H,17,20)(H,18,19);2*1H/t13-;;/m1../s1
InChIKeyREGJCVFBPAIHPX-FFXKMJQXSA-N
XLogP2.44
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]pentanamide;dihydrochloride
CID 120564313
3-amino-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylbutanamide;dihydrochloride
CID 120502679
(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfanylbutanamide;dihydrochloride
CID 119835102
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
2-amino-N-[3-(1H-benzimidazol-2-yl)propyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669473
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethylurea
CID 43224751
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide
CID 110460612
2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(oxan-4-yl)acetamide
CID 120797230
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
4-amino-N-[3-(1H-benzimidazol-2-yl)propyl]pentanamide
CID 120564390
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-methoxyphenyl)-2-methylpropanamide
CID 110437898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride (CID 119835126) is (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride is CC(C)(C)[C@H](N)C(=O)NCCc1nc2ccccc2[nH]1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride?
The InChIKey is REGJCVFBPAIHPX-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H22N4O.2ClH/c1-15(2,3)13(16)14(20)17-9-8-12-18-10-6-4-5-7-11(10)19-12;;/h4-7,13H,8-9,16H2,1-3H3,(H,17,20)(H,18,19);2*1H/t13-;;/m1../s1.
What are the key properties of (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride?
(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride has a molecular weight of 347.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride is sourced from PubChem (CID 119835126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).