4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid

C15H20N2O3 — CID 60662781

IUPAC4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
SMILESCc1cc(N2CCCC2)ccc1NC(=O)CCC(=O)O
InChIInChI=1S/C15H20N2O3/c1-11-10-12(17-8-2-3-9-17)4-5-13(11)16-14(18)6-7-15(19)20/h4-5,10H,2-3,6-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyGQTGKTXMHVRYTM-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.40
Rot. Bonds5

About 4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid

4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid (PubChem CID 60662781) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
PubChem CID60662781
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
SMILESCc1cc(N2CCCC2)ccc1NC(=O)CCC(=O)O
InChIInChI=1S/C15H20N2O3/c1-11-10-12(17-8-2-3-9-17)4-5-13(11)16-14(18)6-7-15(19)20/h4-5,10H,2-3,6-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyGQTGKTXMHVRYTM-UHFFFAOYSA-N
XLogP2.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 82013453
2-(4-methylphenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16563389
2-(4-fluorophenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 26070733
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(prop-2-enylamino)acetamide
CID 78912242
2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 39983128
3,5-dimethyl-N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide
CID 42039688
N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]cyclohexanecarboxamide
CID 4787565
2-(2-aminoethoxy)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 79473039
4-(4-acetylphenoxy)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)butanamide
CID 26070713
2-(3-fluorophenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 42155264
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 26570264
N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 42038913

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid (CID 60662781) is 4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid is Cc1cc(N2CCCC2)ccc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid?
The InChIKey is GQTGKTXMHVRYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-10-12(17-8-2-3-9-17)4-5-13(11)16-14(18)6-7-15(19)20/h4-5,10H,2-3,6-9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid?
4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 60662781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).