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

C24H21N3O3 — CID 155558997

IUPAC4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
SMILESCc1ccccc1NC(=O)CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C24H21N3O3/c1-16-6-2-3-7-19(16)25-22(28)14-15-27-21-9-5-4-8-20(21)26-23(27)17-10-12-18(13-11-17)24(29)30/h2-13H,14-15H2,1H3,(H,25,28)(H,29,30)
InChIKeyORTFEPIHFTWVEK-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.74
Rot. Bonds6

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

4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid (PubChem CID 155558997) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
PubChem CID155558997
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid
SMILESCc1ccccc1NC(=O)CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21
InChIInChI=1S/C24H21N3O3/c1-16-6-2-3-7-19(16)25-22(28)14-15-27-21-9-5-4-8-20(21)26-23(27)17-10-12-18(13-11-17)24(29)30/h2-13H,14-15H2,1H3,(H,25,28)(H,29,30)
InChIKeyORTFEPIHFTWVEK-UHFFFAOYSA-N
XLogP4.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid (CID 155558997) is 4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid is Cc1ccccc1NC(=O)CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21.
What is the InChIKey of 4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
The InChIKey is ORTFEPIHFTWVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-16-6-2-3-7-19(16)25-22(28)14-15-27-21-9-5-4-8-20(21)26-23(27)17-10-12-18(13-11-17)24(29)30/h2-13H,14-15H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid?
4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2-methylanilino)-3-oxopropyl]benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 155558997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).