4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid

C31H27N3O3 — CID 155561370

IUPAC4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3n2CCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C31H27N3O3/c35-29(33(21-23-9-3-1-4-10-23)22-24-11-5-2-6-12-24)19-20-34-28-14-8-7-13-27(28)32-30(34)25-15-17-26(18-16-25)31(36)37/h1-18H,19-22H2,(H,36,37)
InChIKeyJBLWBECQZRGSGN-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.02
Rot. Bonds9

About 4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid

4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid (PubChem CID 155561370) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
PubChem CID155561370
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3n2CCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C31H27N3O3/c35-29(33(21-23-9-3-1-4-10-23)22-24-11-5-2-6-12-24)19-20-34-28-14-8-7-13-27(28)32-30(34)25-15-17-26(18-16-25)31(36)37/h1-18H,19-22H2,(H,36,37)
InChIKeyJBLWBECQZRGSGN-UHFFFAOYSA-N
XLogP6.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[3-(4-tert-butylphenoxy)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
CID 141483240
ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
CID 84571450
4-methyl-N-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]benzamide
CID 53063067
1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one
CID 84571654
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 84571531
2-[2-[4-[1-(2-hydroxyethyl)benzimidazol-2-yl]phenyl]benzimidazol-1-yl]ethanol
CID 174213303
4-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]benzoic acid
CID 84572954
N-benzyl-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 17001117
2-(4-chlorophenyl)-1-(2-phenylethyl)benzimidazole
CID 5095173
methyl 4-[1-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzimidazol-2-yl]benzoate
CID 129276836
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid (CID 155561370) is 4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc3ccccc3n2CCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
The InChIKey is JBLWBECQZRGSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c35-29(33(21-23-9-3-1-4-10-23)22-24-11-5-2-6-12-24)19-20-34-28-14-8-7-13-27(28)32-30(34)25-15-17-26(18-16-25)31(36)37/h1-18H,19-22H2,(H,36,37).
What are the key properties of 4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid has a molecular weight of 489.58 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(dibenzylamino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 155561370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).