(2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride

C14H21Cl2FN4O — CID 119885407

IUPAC(2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCc1nc2ccc(F)cc2[nH]1.Cl.Cl
InChIInChI=1S/C14H19FN4O.2ClH/c1-8(2)5-10(16)14(20)17-7-13-18-11-4-3-9(15)6-12(11)19-13;;/h3-4,6,8,10H,5,7,16H2,1-2H3,(H,17,20)(H,18,19);2*1H/t10-;;/m0../s1
InChIKeyXLCNYWUVOOHINQ-XRIOVQLTSA-N
MW351.25 g/mol
LogP2.54
Rot. Bonds5

About (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride

(2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride (PubChem CID 119885407) has the molecular formula C14H21Cl2FN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride
PubChem CID119885407
Molecular FormulaC14H21Cl2FN4O
Molecular Weight351.25 g/mol
Exact Mass350.11
IUPAC Name(2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCc1nc2ccc(F)cc2[nH]1.Cl.Cl
InChIInChI=1S/C14H19FN4O.2ClH/c1-8(2)5-10(16)14(20)17-7-13-18-11-4-3-9(15)6-12(11)19-13;;/h3-4,6,8,10H,5,7,16H2,1-2H3,(H,17,20)(H,18,19);2*1H/t10-;;/m0../s1
InChIKeyXLCNYWUVOOHINQ-XRIOVQLTSA-N
XLogP2.54
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-4-methylpentanamide
CID 119898385
3-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]butanamide
CID 119885395
3-amino-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methylbutanamide;dihydrochloride
CID 120504300
3-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]propanamide;dihydrochloride
CID 119885402
3-amino-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methylbutanamide
CID 120504301
2-amino-3-methoxy-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]propanamide;hydrochloride
CID 120991479
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-(methylamino)butanamide;dihydrochloride
CID 119885358
1-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 119885393
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119885405
1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
CID 46985250
(2S)-2-amino-N-[2-(4-fluorophenyl)ethyl]-4-methylpentanamide;hydrochloride
CID 119675788
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1H-pyrrole-2-carboxamide
CID 71867281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride (CID 119885407) is (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride is CC(C)C[C@H](N)C(=O)NCc1nc2ccc(F)cc2[nH]1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride?
The InChIKey is XLCNYWUVOOHINQ-XRIOVQLTSA-N. The full InChI is InChI=1S/C14H19FN4O.2ClH/c1-8(2)5-10(16)14(20)17-7-13-18-11-4-3-9(15)6-12(11)19-13;;/h3-4,6,8,10H,5,7,16H2,1-2H3,(H,17,20)(H,18,19);2*1H/t10-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride?
(2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride has a molecular weight of 351.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methylpentanamide;dihydrochloride is sourced from PubChem (CID 119885407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).