1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride

C22H32ClNO2 — CID 70482277

IUPAC1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CC/C=C(/c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C22H31NO2.ClH/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19;/h1,3-4,9-10,14,19-20H,2,5-8,11-13,15-17H2,(H,24,25);1H/b21-14-;
InChIKeyVWSOJMJFMRMQOT-UXTSPRGOSA-N
MW377.96 g/mol
LogP5.26
Rot. Bonds6

About 1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride

1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 70482277) has the molecular formula C22H32ClNO2 and a molecular weight of 377.96 g/mol. Its IUPAC name is 1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID70482277
Molecular FormulaC22H32ClNO2
Molecular Weight377.96 g/mol
Exact Mass377.21
IUPAC Name1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CC/C=C(/c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C22H31NO2.ClH/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19;/h1,3-4,9-10,14,19-20H,2,5-8,11-13,15-17H2,(H,24,25);1H/b21-14-;
InChIKeyVWSOJMJFMRMQOT-UXTSPRGOSA-N
XLogP5.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.96
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(Z)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53323981
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
(3R)-1-[(Z)-4-(2,6-dimethylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53326406
methyl 2-[1-(4-cyclohexyl-4-phenylbut-3-enyl)pyrrolidin-3-yl]acetate
CID 57014973
1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 171377159
1-[(E)-4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 70432962
1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53321326
1-[4-(2-methoxyphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 71337839
(3R)-1-[4-(1-ethylpyrrol-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 54441255
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
(3R)-1-[3-(3,3-diphenylprop-2-enoxy)propyl]piperidine-3-carboxylic acid
CID 54444555

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride (CID 70482277) is 1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN(CC/C=C(/c2ccccc2)C2CCCCC2)C1.
What is the InChIKey of 1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is VWSOJMJFMRMQOT-UXTSPRGOSA-N. The full InChI is InChI=1S/C22H31NO2.ClH/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19;/h1,3-4,9-10,14,19-20H,2,5-8,11-13,15-17H2,(H,24,25);1H/b21-14-;.
What are the key properties of 1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 377.96 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-cyclohexyl-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70482277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).