4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid

C15H19NO3 — CID 2802508

IUPAC4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid
SMILESCC(C1CC1)N(C(=O)CCC(=O)O)c1ccccc1
InChIInChI=1S/C15H19NO3/c1-11(12-7-8-12)16(13-5-3-2-4-6-13)14(17)9-10-15(18)19/h2-6,11-12H,7-10H2,1H3,(H,18,19)
InChIKeyDBYMVBACMWMSRD-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.68
Rot. Bonds6

About 4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid

4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid (PubChem CID 2802508) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid
PubChem CID2802508
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid
SMILESCC(C1CC1)N(C(=O)CCC(=O)O)c1ccccc1
InChIInChI=1S/C15H19NO3/c1-11(12-7-8-12)16(13-5-3-2-4-6-13)14(17)9-10-15(18)19/h2-6,11-12H,7-10H2,1H3,(H,18,19)
InChIKeyDBYMVBACMWMSRD-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[N-(1-cyclopropylethyl)anilino]-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

Frequently Asked Questions

What is the IUPAC name of 4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid (CID 2802508) is 4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid is CC(C1CC1)N(C(=O)CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid?
The InChIKey is DBYMVBACMWMSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(12-7-8-12)16(13-5-3-2-4-6-13)14(17)9-10-15(18)19/h2-6,11-12H,7-10H2,1H3,(H,18,19).
What are the key properties of 4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid?
4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(1-cyclopropylethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 2802508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).