2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid

C25H29NO3 — CID 69416729

IUPAC2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid
SMILESCc1cc(C2CCCN(C(=O)C=Cc3ccc(C(C)C)cc3)C2)ccc1C(=O)O
InChIInChI=1S/C25H29NO3/c1-17(2)20-9-6-19(7-10-20)8-13-24(27)26-14-4-5-22(16-26)21-11-12-23(25(28)29)18(3)15-21/h6-13,15,17,22H,4-5,14,16H2,1-3H3,(H,28,29)
InChIKeyXIUFSABFMDFULJ-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.24
Rot. Bonds5

About 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid

2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid (PubChem CID 69416729) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid
PubChem CID69416729
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid
SMILESCc1cc(C2CCCN(C(=O)C=Cc3ccc(C(C)C)cc3)C2)ccc1C(=O)O
InChIInChI=1S/C25H29NO3/c1-17(2)20-9-6-19(7-10-20)8-13-24(27)26-14-4-5-22(16-26)21-11-12-23(25(28)29)18(3)15-21/h6-13,15,17,22H,4-5,14,16H2,1-3H3,(H,28,29)
InChIKeyXIUFSABFMDFULJ-UHFFFAOYSA-N
XLogP5.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic 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

2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid
CID 18448494
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 102603816
4-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 126779933
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]ethanone
CID 166143852
1-[3-(4-methylphenyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 141148896
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid (CID 69416729) is 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid is Cc1cc(C2CCCN(C(=O)C=Cc3ccc(C(C)C)cc3)C2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid?
The InChIKey is XIUFSABFMDFULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-17(2)20-9-6-19(7-10-20)8-13-24(27)26-14-4-5-22(16-26)21-11-12-23(25(28)29)18(3)15-21/h6-13,15,17,22H,4-5,14,16H2,1-3H3,(H,28,29).
What are the key properties of 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid?
2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid has a molecular weight of 391.51 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 69416729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).