[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

C27H25N3O5 — CID 23774081

IUPAC[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)OC(=O)c2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C27H25N3O5/c1-3-23(25(31)28-18-15-13-17(14-16-18)26(32)34-4-2)35-27(33)20-10-6-5-9-19(20)24-29-21-11-7-8-12-22(21)30-24/h5-16,23H,3-4H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyUAIXCFLFWXFVSI-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.98
Rot. Bonds8

About [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (PubChem CID 23774081) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
PubChem CID23774081
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)OC(=O)c2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C27H25N3O5/c1-3-23(25(31)28-18-15-13-17(14-16-18)26(32)34-4-2)35-27(33)20-10-6-5-9-19(20)24-29-21-11-7-8-12-22(21)30-24/h5-16,23H,3-4H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyUAIXCFLFWXFVSI-UHFFFAOYSA-N
XLogP4.98
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25048992
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25037136
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888262
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860352
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23803164
[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999949
ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
CID 1260086
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23802896
[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774275
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999646
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23944162
[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972188

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The IUPAC name of [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (CID 23774081) is [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is CCOC(=O)c1ccc(NC(=O)C(CC)OC(=O)c2ccccc2-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The InChIKey is UAIXCFLFWXFVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-3-23(25(31)28-18-15-13-17(14-16-18)26(32)34-4-2)35-27(33)20-10-6-5-9-19(20)24-29-21-11-7-8-12-22(21)30-24/h5-16,23H,3-4H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate has a molecular weight of 471.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 23774081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).