[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate

C25H22BrN3O4 — CID 155968389

IUPAC[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate
SMILESCOc1ccccc1Cn1cnc2cc(C(=O)OC(C)C(=O)Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C25H22BrN3O4/c1-16(24(30)28-20-10-8-19(26)9-11-20)33-25(31)17-7-12-22-21(13-17)27-15-29(22)14-18-5-3-4-6-23(18)32-2/h3-13,15-16H,14H2,1-2H3,(H,28,30)
InChIKeyIGOOAPXKBSEPBN-UHFFFAOYSA-N
MW508.37 g/mol
LogP5.04
Rot. Bonds7

About [1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate

[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate (PubChem CID 155968389) has the molecular formula C25H22BrN3O4 and a molecular weight of 508.37 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate
PubChem CID155968389
Molecular FormulaC25H22BrN3O4
Molecular Weight508.37 g/mol
Exact Mass507.08
IUPAC Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate
SMILESCOc1ccccc1Cn1cnc2cc(C(=O)OC(C)C(=O)Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C25H22BrN3O4/c1-16(24(30)28-20-10-8-19(26)9-11-20)33-25(31)17-7-12-22-21(13-17)27-15-29(22)14-18-5-3-4-6-23(18)32-2/h3-13,15-16H,14H2,1-2H3,(H,28,30)
InChIKeyIGOOAPXKBSEPBN-UHFFFAOYSA-N
XLogP5.04
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.37
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698066
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
CID 82769947
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46626323
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890211
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196707
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709562
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2633854
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate (CID 155968389) is [1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate is COc1ccccc1Cn1cnc2cc(C(=O)OC(C)C(=O)Nc3ccc(Br)cc3)ccc21.
What is the InChIKey of [1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate?
The InChIKey is IGOOAPXKBSEPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O4/c1-16(24(30)28-20-10-8-19(26)9-11-20)33-25(31)17-7-12-22-21(13-17)27-15-29(22)14-18-5-3-4-6-23(18)32-2/h3-13,15-16H,14H2,1-2H3,(H,28,30).
What are the key properties of [1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate?
[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate has a molecular weight of 508.37 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxopropan-2-yl] 1-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 155968389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).