4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid

C18H18N2O4 — CID 766594

IUPAC4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C18H18N2O4/c1-12-5-2-3-8-15(12)20-18(24)13-6-4-7-14(11-13)19-16(21)9-10-17(22)23/h2-8,11H,9-10H2,1H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyJPNGZTYUIDWKCY-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.05
Rot. Bonds6

About 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid

4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid (PubChem CID 766594) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid
PubChem CID766594
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid
SMILESCc1ccccc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C18H18N2O4/c1-12-5-2-3-8-15(12)20-18(24)13-6-4-7-14(11-13)19-16(21)9-10-17(22)23/h2-8,11H,9-10H2,1H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyJPNGZTYUIDWKCY-UHFFFAOYSA-N
XLogP3.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid (CID 766594) is 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid is Cc1ccccc1NC(=O)c1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid?
The InChIKey is JPNGZTYUIDWKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12-5-2-3-8-15(12)20-18(24)13-6-4-7-14(11-13)19-16(21)9-10-17(22)23/h2-8,11H,9-10H2,1H3,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid?
4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 766594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).