N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide

C22H20N4O4 — CID 76739470

IUPACN-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccc(OCC(O)CO)c1)c1cccc2[nH]c(-c3ccncc3)nc12
InChIInChI=1S/C22H20N4O4/c27-12-16(28)13-30-17-4-1-3-15(11-17)24-22(29)18-5-2-6-19-20(18)26-21(25-19)14-7-9-23-10-8-14/h1-11,16,27-28H,12-13H2,(H,24,29)(H,25,26)
InChIKeyKCLOGUDKHPJSFE-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.61
Rot. Bonds7

About N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide

N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide (PubChem CID 76739470) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
PubChem CID76739470
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC NameN-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1cccc(OCC(O)CO)c1)c1cccc2[nH]c(-c3ccncc3)nc12
InChIInChI=1S/C22H20N4O4/c27-12-16(28)13-30-17-4-1-3-15(11-17)24-22(29)18-5-2-6-19-20(18)26-21(25-19)14-7-9-23-10-8-14/h1-11,16,27-28H,12-13H2,(H,24,29)(H,25,26)
InChIKeyKCLOGUDKHPJSFE-UHFFFAOYSA-N
XLogP2.61
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
CID 58279096
2-(3-chlorophenyl)-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 76739472
2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide
CID 58278839
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279101
2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 121367006
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
CID 44600636
2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 76739455
2-[4-(2,3-dihydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide
CID 58279059
2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide
CID 123252745
N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]quinoline-8-carboxamide
CID 58154617
2-[3-(1,1-difluoroethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]quinoline-8-carboxamide
CID 162140277
2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 143922361

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide (CID 76739470) is N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide is O=C(Nc1cccc(OCC(O)CO)c1)c1cccc2[nH]c(-c3ccncc3)nc12.
What is the InChIKey of N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is KCLOGUDKHPJSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-12-16(28)13-30-17-4-1-3-15(11-17)24-22(29)18-5-2-6-19-20(18)26-21(25-19)14-7-9-23-10-8-14/h1-11,16,27-28H,12-13H2,(H,24,29)(H,25,26).
What are the key properties of N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide?
N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 76739470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).