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

C20H21N3O3 — CID 155538914

IUPAC3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid
SMILESCc1cccc(NC(=O)CCn2c(CCC(=O)O)nc3ccccc32)c1
InChIInChI=1S/C20H21N3O3/c1-14-5-4-6-15(13-14)21-19(24)11-12-23-17-8-3-2-7-16(17)22-18(23)9-10-20(25)26/h2-8,13H,9-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyFNESXDGXWWRKPL-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.39
Rot. Bonds7

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

3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid (PubChem CID 155538914) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid
PubChem CID155538914
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid
SMILESCc1cccc(NC(=O)CCn2c(CCC(=O)O)nc3ccccc32)c1
InChIInChI=1S/C20H21N3O3/c1-14-5-4-6-15(13-14)21-19(24)11-12-23-17-8-3-2-7-16(17)22-18(23)9-10-20(25)26/h2-8,13H,9-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyFNESXDGXWWRKPL-UHFFFAOYSA-N
XLogP3.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid (CID 155538914) is 3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid is Cc1cccc(NC(=O)CCn2c(CCC(=O)O)nc3ccccc32)c1.
What is the InChIKey of 3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid?
The InChIKey is FNESXDGXWWRKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14-5-4-6-15(13-14)21-19(24)11-12-23-17-8-3-2-7-16(17)22-18(23)9-10-20(25)26/h2-8,13H,9-12H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid?
3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid has a molecular weight of 351.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3-methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 155538914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).