(3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine

C28H33NO — CID 46932602

IUPAC(3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine
SMILESCOCCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C28H33NO/c1-21-19-24(26-13-7-6-11-22(26)12-8-18-30-2)14-15-25(21)28-20-29-17-16-27(28)23-9-4-3-5-10-23/h3-7,9-11,13-15,19,27-29H,8,12,16-18,20H2,1-2H3/t27-,28-/m1/s1
InChIKeyLPZVOPKMSRDGIB-VSGBNLITSA-N
MW399.58 g/mol
LogP6.10
Rot. Bonds7

About (3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine

(3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine (PubChem CID 46932602) has the molecular formula C28H33NO and a molecular weight of 399.58 g/mol. Its IUPAC name is (3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine.

Molecular Properties

Compound Name(3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine
PubChem CID46932602
Molecular FormulaC28H33NO
Molecular Weight399.58 g/mol
Exact Mass399.26
IUPAC Name(3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine
SMILESCOCCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C28H33NO/c1-21-19-24(26-13-7-6-11-22(26)12-8-18-30-2)14-15-25(21)28-20-29-17-16-27(28)23-9-4-3-5-10-23/h3-7,9-11,13-15,19,27-29H,8,12,16-18,20H2,1-2H3/t27-,28-/m1/s1
InChIKeyLPZVOPKMSRDGIB-VSGBNLITSA-N
XLogP6.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine?
The IUPAC name of (3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine (CID 46932602) is (3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine.
What is the SMILES notation for (3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine?
The canonical SMILES for (3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine is COCCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccccc2)c(C)c1.
What is the InChIKey of (3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine?
The InChIKey is LPZVOPKMSRDGIB-VSGBNLITSA-N. The full InChI is InChI=1S/C28H33NO/c1-21-19-24(26-13-7-6-11-22(26)12-8-18-30-2)14-15-25(21)28-20-29-17-16-27(28)23-9-4-3-5-10-23/h3-7,9-11,13-15,19,27-29H,8,12,16-18,20H2,1-2H3/t27-,28-/m1/s1.
What are the key properties of (3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine?
(3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine has a molecular weight of 399.58 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[4-[2-(3-methoxypropyl)phenyl]-2-methylphenyl]-4-phenylpiperidine is sourced from PubChem (CID 46932602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).