[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

C24H22N4O3 — CID 23831376

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)c2ccc3nc(-c4cccnc4)[nH]c3c2)cc1
InChIInChI=1S/C24H22N4O3/c1-15(2)16-5-8-19(9-6-16)26-22(29)14-31-24(30)17-7-10-20-21(12-17)28-23(27-20)18-4-3-11-25-13-18/h3-13,15H,14H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyPBWLYYMJJVMDCU-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.54
Rot. Bonds6

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (PubChem CID 23831376) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
PubChem CID23831376
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)c2ccc3nc(-c4cccnc4)[nH]c3c2)cc1
InChIInChI=1S/C24H22N4O3/c1-15(2)16-5-8-19(9-6-16)26-22(29)14-31-24(30)17-7-10-20-21(12-17)28-23(27-20)18-4-3-11-25-13-18/h3-13,15H,14H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyPBWLYYMJJVMDCU-UHFFFAOYSA-N
XLogP4.54
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 25039782
[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 25042215
[2-(4-acetamidoanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802651
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23859782
[2-oxo-2-(pyridin-4-ylamino)ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744366
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[2-(3-methoxyanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23859790
methyl 4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)carbamoyl]benzoate
CID 3153966
(2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23915831
[2-(4-ethylpiperazin-1-yl)-2-oxoethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23943754
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 25049573
[2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 25043323

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (CID 23831376) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is CC(C)c1ccc(NC(=O)COC(=O)c2ccc3nc(-c4cccnc4)[nH]c3c2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
The InChIKey is PBWLYYMJJVMDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15(2)16-5-8-19(9-6-16)26-22(29)14-31-24(30)17-7-10-20-21(12-17)28-23(27-20)18-4-3-11-25-13-18/h3-13,15H,14H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23831376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).