3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid

C17H21NO3 — CID 77064725

IUPAC3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C17H21NO3/c1-12-7-9-18(10-8-12)17(21)15-11-14(4-3-13(15)2)5-6-16(19)20/h3-6,11-12H,7-10H2,1-2H3,(H,19,20)
InChIKeyPBEBHQYNKXQMHG-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.96
Rot. Bonds3

About 3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid

3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 77064725) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
PubChem CID77064725
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C17H21NO3/c1-12-7-9-18(10-8-12)17(21)15-11-14(4-3-13(15)2)5-6-16(19)20/h3-6,11-12H,7-10H2,1-2H3,(H,19,20)
InChIKeyPBEBHQYNKXQMHG-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic 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

(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 106673590
3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 77064837
3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064879
(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 76936142
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-fluorophenyl]prop-2-enoic acid
CID 106673593
(4,5-difluoro-2-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 593464
(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 65309140
(2,6-dimethylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 142823511
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890
3-[4-fluoro-3-(3-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76907212

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid (CID 77064725) is 3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid is Cc1ccc(C=CC(=O)O)cc1C(=O)N1CCC(C)CC1.
What is the InChIKey of 3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is PBEBHQYNKXQMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-7-9-18(10-8-12)17(21)15-11-14(4-3-13(15)2)5-6-16(19)20/h3-6,11-12H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(4-methylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77064725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).