1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine

C29H32ClN — CID 170025890

IUPAC1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine
SMILESCCc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN1CCCCC1
InChIInChI=1S/C29H32ClN/c1-3-23-19-26(29(30)20-27(23)21-31-17-8-5-9-18-31)16-15-24-13-10-14-28(22(24)2)25-11-6-4-7-12-25/h4,6-7,10-16,19-20H,3,5,8-9,17-18,21H2,1-2H3/b16-15+
InChIKeyKYCHTRFMUPGVRI-FOCLMDBBSA-N
MW430.04 g/mol
LogP8.03
Rot. Bonds6

About 1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine

1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine (PubChem CID 170025890) has the molecular formula C29H32ClN and a molecular weight of 430.04 g/mol. Its IUPAC name is 1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine
PubChem CID170025890
Molecular FormulaC29H32ClN
Molecular Weight430.04 g/mol
Exact Mass429.22
IUPAC Name1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine
SMILESCCc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN1CCCCC1
InChIInChI=1S/C29H32ClN/c1-3-23-19-26(29(30)20-27(23)21-31-17-8-5-9-18-31)16-15-24-13-10-14-28(22(24)2)25-11-6-4-7-12-25/h4,6-7,10-16,19-20H,3,5,8-9,17-18,21H2,1-2H3/b16-15+
InChIKeyKYCHTRFMUPGVRI-FOCLMDBBSA-N
XLogP8.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.04
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 170026935
2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 170024827
1-[(3S)-4-[[5-chloro-2-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]morpholin-3-yl]ethenol
CID 170291025
2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 167005433
2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 170028335
1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid
CID 144804078
4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide
CID 146438079
1-[(3-methylazulen-1-yl)methyl]piperidine
CID 101178026
2-ethyl-1,3-dimethoxy-5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzene
CID 145435822
1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291055
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine?
The IUPAC name of 1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine (CID 170025890) is 1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine?
The canonical SMILES for 1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine is CCc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(Cl)cc1CN1CCCCC1.
What is the InChIKey of 1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine?
The InChIKey is KYCHTRFMUPGVRI-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H32ClN/c1-3-23-19-26(29(30)20-27(23)21-31-17-8-5-9-18-31)16-15-24-13-10-14-28(22(24)2)25-11-6-4-7-12-25/h4,6-7,10-16,19-20H,3,5,8-9,17-18,21H2,1-2H3/b16-15+.
What are the key properties of 1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine?
1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine has a molecular weight of 430.04 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine is sourced from PubChem (CID 170025890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).