[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C26H25N3O4 — CID 23773806

IUPAC[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)c1ccc2nc(-c3ccc(C)cc3)[nH]c2c1
InChIInChI=1S/C26H25N3O4/c1-4-32-23-8-6-5-7-21(23)29-25(30)17(3)33-26(31)19-13-14-20-22(15-19)28-24(27-20)18-11-9-16(2)10-12-18/h5-15,17H,4H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyCOYBCKQGDXMLHZ-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.12
Rot. Bonds7

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

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23773806) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23773806
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)c1ccc2nc(-c3ccc(C)cc3)[nH]c2c1
InChIInChI=1S/C26H25N3O4/c1-4-32-23-8-6-5-7-21(23)29-25(30)17(3)33-26(31)19-13-14-20-22(15-19)28-24(27-20)18-11-9-16(2)10-12-18/h5-15,17H,4H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyCOYBCKQGDXMLHZ-UHFFFAOYSA-N
XLogP5.12
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23999680
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802923
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23860117
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23860258
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23887910
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802927
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744672
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 25045436
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943861
[1-oxo-1-(N-phenylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888110
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4103293
[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888195

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23773806) is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is CCOc1ccccc1NC(=O)C(C)OC(=O)c1ccc2nc(-c3ccc(C)cc3)[nH]c2c1.
What is the InChIKey of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is COYBCKQGDXMLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-4-32-23-8-6-5-7-21(23)29-25(30)17(3)33-26(31)19-13-14-20-22(15-19)28-24(27-20)18-11-9-16(2)10-12-18/h5-15,17H,4H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23773806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).