4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

C21H23N7O2 — CID 22040660

IUPAC4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(NCCCn2ccnc2)n3C)ccn1
InChIInChI=1S/C21H23N7O2/c1-22-20(29)18-13-16(6-8-24-18)30-15-4-5-19-17(12-15)26-21(27(19)2)25-7-3-10-28-11-9-23-14-28/h4-6,8-9,11-14H,3,7,10H2,1-2H3,(H,22,29)(H,25,26)
InChIKeyYSCRWSKXFBXGDI-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.82
Rot. Bonds8

About 4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 22040660) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID22040660
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(NCCCn2ccnc2)n3C)ccn1
InChIInChI=1S/C21H23N7O2/c1-22-20(29)18-13-16(6-8-24-18)30-15-4-5-19-17(12-15)26-21(27(19)2)25-7-3-10-28-11-9-23-14-28/h4-6,8-9,11-14H,3,7,10H2,1-2H3,(H,22,29)(H,25,26)
InChIKeyYSCRWSKXFBXGDI-UHFFFAOYSA-N
XLogP2.82
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[1-methyl-2-(2-morpholin-4-ylethylamino)benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041180
N-methyl-4-[1-methyl-2-[4-(methylamino)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041311
N-methyl-4-[1-methyl-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040571
4-[2-(cycloheptylmethylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22041264
4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 21037270
N-methyl-4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041171
N-methyl-4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)oxypyridine-2-carboxamide;molecular hydrogen
CID 164540019
N-methyl-4-[1-methyl-2-[4-(propan-2-ylcarbamoyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040471
N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040422
4-[2-[4-chloro-3-(2-oxopropyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 158016312
4-[2-(2,4-dibromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22041058
N-methyl-4-[1-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040988

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (CID 22040660) is 4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(NCCCn2ccnc2)n3C)ccn1.
What is the InChIKey of 4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is YSCRWSKXFBXGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-22-20(29)18-13-16(6-8-24-18)30-15-4-5-19-17(12-15)26-21(27(19)2)25-7-3-10-28-11-9-23-14-28/h4-6,8-9,11-14H,3,7,10H2,1-2H3,(H,22,29)(H,25,26).
What are the key properties of 4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-imidazol-1-ylpropylamino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 22040660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).