1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride

C24H30ClNO3 — CID 66852517

IUPAC1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(C/C=C/c2ccc(OCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H29NO3.ClH/c26-24(27)22-14-17-25(18-15-22)16-4-8-21-10-12-23(13-11-21)28-19-5-9-20-6-2-1-3-7-20;/h1-4,6-8,10-13,22H,5,9,14-19H2,(H,26,27);1H/b8-4+;
InChIKeyHIOXNPBQHOSVIB-ZFXMFRGYSA-N
MW415.96 g/mol
LogP4.93
Rot. Bonds9

About 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride

1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 66852517) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID66852517
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Name1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(C/C=C/c2ccc(OCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H29NO3.ClH/c26-24(27)22-14-17-25(18-15-22)16-4-8-21-10-12-23(13-11-21)28-19-5-9-20-6-2-1-3-7-20;/h1-4,6-8,10-13,22H,5,9,14-19H2,(H,26,27);1H/b8-4+;
InChIKeyHIOXNPBQHOSVIB-ZFXMFRGYSA-N
XLogP4.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride 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

1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid
CID 23121598
1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 66852965
1-(3-phenylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 76985412
1-[2-[[6-(3-phenylpropoxy)-3-pyridinyl]oxy]ethyl]piperidine-4-carboxylic acid
CID 58723260
1-[[6-[3-(4-chlorophenyl)propoxy]naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 66853150
N-benzhydryl-2-[1-[(E)-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enyl]piperidin-4-yl]acetamide
CID 10076291
4-[2-(3,4-dichlorophenoxy)ethyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;oxalic acid
CID 70054801
1-[2-(4-phenacyloxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 141156895
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
(2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid
CID 122125092
(5S)-1-(2-phenylethyl)-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]piperidin-2-one
CID 25295167
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride (CID 66852517) is 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(C/C=C/c2ccc(OCCCc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is HIOXNPBQHOSVIB-ZFXMFRGYSA-N. The full InChI is InChI=1S/C24H29NO3.ClH/c26-24(27)22-14-17-25(18-15-22)16-4-8-21-10-12-23(13-11-21)28-19-5-9-20-6-2-1-3-7-20;/h1-4,6-8,10-13,22H,5,9,14-19H2,(H,26,27);1H/b8-4+;.
What are the key properties of 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride?
1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 415.96 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 66852517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).