[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

C23H20N4O5 — CID 23859782

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2ccc3nc(-c4cccnc4)[nH]c3c2)c1
InChIInChI=1S/C23H20N4O5/c1-30-16-6-8-20(31-2)19(11-16)25-21(28)13-32-23(29)14-5-7-17-18(10-14)27-22(26-17)15-4-3-9-24-12-15/h3-12H,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyXNPWUHCJRBDTTO-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.44
Rot. Bonds7

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (PubChem CID 23859782) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
PubChem CID23859782
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2ccc3nc(-c4cccnc4)[nH]c3c2)c1
InChIInChI=1S/C23H20N4O5/c1-30-16-6-8-20(31-2)19(11-16)25-21(28)13-32-23(29)14-5-7-17-18(10-14)27-22(26-17)15-4-3-9-24-12-15/h3-12H,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyXNPWUHCJRBDTTO-UHFFFAOYSA-N
XLogP3.44
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943546
[2-oxo-2-(pyridin-4-ylamino)ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744366
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23831376
[2-(3-methoxyanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23859790
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23915587
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802588
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[2-(2,4-dimethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 23915616
[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 25039782
(2-oxo-2-pyridin-4-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831665
[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23943754
[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 25042215

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (CID 23859782) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)c2ccc3nc(-c4cccnc4)[nH]c3c2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The InChIKey is XNPWUHCJRBDTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-30-16-6-8-20(31-2)19(11-16)25-21(28)13-32-23(29)14-5-7-17-18(10-14)27-22(26-17)15-4-3-9-24-12-15/h3-12H,13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 432.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23859782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).