N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide

C18H20N4O2 — CID 94613930

IUPACN-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)c1cc[n+]([O-])cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H20N4O2/c1-3-12(2)16(17-19-14-6-4-5-7-15(14)20-17)21-18(23)13-8-10-22(24)11-9-13/h4-12,16H,3H2,1-2H3,(H,19,20)(H,21,23)/t12-,16+/m1/s1
InChIKeyXXRCNBFIEUBUKH-WBMJQRKESA-N
MW324.38 g/mol
LogP2.71
Rot. Bonds5

About N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 94613930) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID94613930
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC NameN-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)c1cc[n+]([O-])cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H20N4O2/c1-3-12(2)16(17-19-14-6-4-5-7-15(14)20-17)21-18(23)13-8-10-22(24)11-9-13/h4-12,16H,3H2,1-2H3,(H,19,20)(H,21,23)/t12-,16+/m1/s1
InChIKeyXXRCNBFIEUBUKH-WBMJQRKESA-N
XLogP2.71
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,5-difluorobenzamide
CID 51960123
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,4-dimethoxybenzamide
CID 55812543
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 55814441
N-[2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 51091867
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-ethoxy-4-methoxybenzamide
CID 55814527
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55863434
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(methylsulfonylmethyl)benzamide
CID 55812354
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55877710
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2,3-dichlorobenzamide
CID 55862922
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-chloro-4-fluorobenzamide
CID 55812514
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-5-fluoro-2-methoxybenzamide
CID 55876309
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
CID 95155727

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 94613930) is N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide is CC[C@@H](C)[C@H](NC(=O)c1cc[n+]([O-])cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is XXRCNBFIEUBUKH-WBMJQRKESA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-12(2)16(17-19-14-6-4-5-7-15(14)20-17)21-18(23)13-8-10-22(24)11-9-13/h4-12,16H,3H2,1-2H3,(H,19,20)(H,21,23)/t12-,16+/m1/s1.
What are the key properties of N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 94613930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).