1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid

C23H27NO2 — CID 171377159

IUPAC1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
SMILESCc1cccc(/C(=C/CCN2CCCC(C(=O)O)C2)c2ccccc2)c1
InChIInChI=1S/C23H27NO2/c1-18-8-5-11-20(16-18)22(19-9-3-2-4-10-19)13-7-15-24-14-6-12-21(17-24)23(25)26/h2-5,8-11,13,16,21H,6-7,12,14-15,17H2,1H3,(H,25,26)/b22-13+
InChIKeyVGQXGJBVQVGGBP-LPYMAVHISA-N
MW349.47 g/mol
LogP4.61
Rot. Bonds6

About 1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid

1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid (PubChem CID 171377159) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
PubChem CID171377159
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
SMILESCc1cccc(/C(=C/CCN2CCCC(C(=O)O)C2)c2ccccc2)c1
InChIInChI=1S/C23H27NO2/c1-18-8-5-11-20(16-18)22(19-9-3-2-4-10-19)13-7-15-24-14-6-12-21(17-24)23(25)26/h2-5,8-11,13,16,21H,6-7,12,14-15,17H2,1H3,(H,25,26)/b22-13+
InChIKeyVGQXGJBVQVGGBP-LPYMAVHISA-N
XLogP4.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(Z)-4-(2,6-dimethylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53326406
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53323981
1-[4-(2-methoxyphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 71337839
1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 70432962
(3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 54441255
1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70482277
(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53321326
(3R)-1-[3-(3,3-diphenylprop-2-enoxy)propyl]piperidine-3-carboxylic acid
CID 54444555
ethyl 1-(5,5-diphenylpent-4-enyl)piperidine-3-carboxylate
CID 54436757
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid (CID 171377159) is 1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid is Cc1cccc(/C(=C/CCN2CCCC(C(=O)O)C2)c2ccccc2)c1.
What is the InChIKey of 1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is VGQXGJBVQVGGBP-LPYMAVHISA-N. The full InChI is InChI=1S/C23H27NO2/c1-18-8-5-11-20(16-18)22(19-9-3-2-4-10-19)13-7-15-24-14-6-12-21(17-24)23(25)26/h2-5,8-11,13,16,21H,6-7,12,14-15,17H2,1H3,(H,25,26)/b22-13+.
What are the key properties of 1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid?
1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 349.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 171377159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).