1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid

C17H21NO3 — CID 74871766

IUPAC1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C=CC(=O)N2CCC(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C17H21NO3/c1-12-3-4-14(13(2)11-12)5-6-16(19)18-9-7-15(8-10-18)17(20)21/h3-6,11,15H,7-10H2,1-2H3,(H,20,21)
InChIKeyFUNJKVGZHCPYEV-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.64
Rot. Bonds3

About 1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid

1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 74871766) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID74871766
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C=CC(=O)N2CCC(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C17H21NO3/c1-12-3-4-14(13(2)11-12)5-6-16(19)18-9-7-15(8-10-18)17(20)21/h3-6,11,15H,7-10H2,1-2H3,(H,20,21)
InChIKeyFUNJKVGZHCPYEV-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic 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

3-(2,4-dimethylphenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126771884
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308232
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625
(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 112708519
(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706744
tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
CID 86898749
(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305566
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
4-[3-(2,4-dimethylphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073589
(E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 24618178

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 74871766) is 1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid is Cc1ccc(C=CC(=O)N2CCC(C(=O)O)CC2)c(C)c1.
What is the InChIKey of 1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is FUNJKVGZHCPYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-3-4-14(13(2)11-12)5-6-16(19)18-9-7-15(8-10-18)17(20)21/h3-6,11,15H,7-10H2,1-2H3,(H,20,21).
What are the key properties of 1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 74871766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).