1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine

C25H31N — CID 58772170

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine
SMILESCc1ccc(-c2ccccc2C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1
InChIInChI=1S/C25H31N/c1-18-6-9-20(10-7-18)23-4-2-3-5-24(23)21-12-14-26(15-13-21)25-17-19-8-11-22(25)16-19/h2-7,9-10,19,21-22,25H,8,11-17H2,1H3/t19-,22-,25-/m0/s1
InChIKeyYQSDXZJRSKJSKN-JTJYXVOQSA-N
MW345.53 g/mol
LogP6.03
Rot. Bonds3

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine

1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine (PubChem CID 58772170) has the molecular formula C25H31N and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine
PubChem CID58772170
Molecular FormulaC25H31N
Molecular Weight345.53 g/mol
Exact Mass345.25
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine
SMILESCc1ccc(-c2ccccc2C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1
InChIInChI=1S/C25H31N/c1-18-6-9-20(10-7-18)23-4-2-3-5-24(23)21-12-14-26(15-13-21)25-17-19-8-11-22(25)16-19/h2-7,9-10,19,21-22,25H,8,11-17H2,1H3/t19-,22-,25-/m0/s1
InChIKeyYQSDXZJRSKJSKN-JTJYXVOQSA-N
XLogP6.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine (CID 58772170) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine is Cc1ccc(-c2ccccc2C2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine?
The InChIKey is YQSDXZJRSKJSKN-JTJYXVOQSA-N. The full InChI is InChI=1S/C25H31N/c1-18-6-9-20(10-7-18)23-4-2-3-5-24(23)21-12-14-26(15-13-21)25-17-19-8-11-22(25)16-19/h2-7,9-10,19,21-22,25H,8,11-17H2,1H3/t19-,22-,25-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine has a molecular weight of 345.53 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-(4-methylphenyl)phenyl]piperidine is sourced from PubChem (CID 58772170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).