[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

C25H23N3O5 — CID 23999646

IUPAC[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCOc1cc(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3[nH]2)cc(OC)c1
InChIInChI=1S/C25H23N3O5/c1-15(24(29)26-16-12-17(31-2)14-18(13-16)32-3)33-25(30)20-9-5-4-8-19(20)23-27-21-10-6-7-11-22(21)28-23/h4-15H,1-3H3,(H,26,29)(H,27,28)
InChIKeyPAQYBCFDUVTFAV-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.43
Rot. Bonds7

About [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (PubChem CID 23999646) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
PubChem CID23999646
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCOc1cc(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3[nH]2)cc(OC)c1
InChIInChI=1S/C25H23N3O5/c1-15(24(29)26-16-12-17(31-2)14-18(13-16)32-3)33-25(30)20-9-5-4-8-19(20)23-27-21-10-6-7-11-22(21)28-23/h4-15H,1-3H3,(H,26,29)(H,27,28)
InChIKeyPAQYBCFDUVTFAV-UHFFFAOYSA-N
XLogP4.43
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23802896
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860093
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774081
[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23888074
[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999949
(1-oxo-1-phenothiazin-10-ylpropan-2-yl) 2-(1H-benzimidazol-2-yl)benzoate
CID 23803140
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 1432550
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42901293
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744672
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943862
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25048992

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (CID 23999646) is [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is COc1cc(NC(=O)C(C)OC(=O)c2ccccc2-c2nc3ccccc3[nH]2)cc(OC)c1.
What is the InChIKey of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The InChIKey is PAQYBCFDUVTFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-15(24(29)26-16-12-17(31-2)14-18(13-16)32-3)33-25(30)20-9-5-4-8-19(20)23-27-21-10-6-7-11-22(21)28-23/h4-15H,1-3H3,(H,26,29)(H,27,28).
What are the key properties of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate has a molecular weight of 445.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 23999646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).