[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

C27H25N3O6 — CID 23744672

IUPAC[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc3nc(-c4ccc(OC)cc4)[nH]c3c2)cc1
InChIInChI=1S/C27H25N3O6/c1-4-35-26(32)18-5-10-20(11-6-18)28-25(31)16(2)36-27(33)19-9-14-22-23(15-19)30-24(29-22)17-7-12-21(34-3)13-8-17/h5-16H,4H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyGZIZQDAHJMHGAG-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.60
Rot. Bonds8

About [1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23744672) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is [1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23744672
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc3nc(-c4ccc(OC)cc4)[nH]c3c2)cc1
InChIInChI=1S/C27H25N3O6/c1-4-35-26(32)18-5-10-20(11-6-18)28-25(31)16(2)36-27(33)19-9-14-22-23(15-19)30-24(29-22)17-7-12-21(34-3)13-8-17/h5-16H,4H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyGZIZQDAHJMHGAG-UHFFFAOYSA-N
XLogP4.60
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943862
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 25045439
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 25045436
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23773806
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23860258
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802923
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23999680
[2-oxo-2-(pyridin-4-ylamino)ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744366
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802927

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (CID 23744672) is [1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc3nc(-c4ccc(OC)cc4)[nH]c3c2)cc1.
What is the InChIKey of [1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is GZIZQDAHJMHGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-4-35-26(32)18-5-10-20(11-6-18)28-25(31)16(2)36-27(33)19-9-14-22-23(15-19)30-24(29-22)17-7-12-21(34-3)13-8-17/h5-16H,4H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of [1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23744672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).