(3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine

C26H28ClNO — CID 70513382

IUPAC(3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine
SMILESCc1cccc(CCN2CC[C@H](Oc3ccccc3Cl)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C26H28ClNO/c1-20-8-7-9-21(18-20)14-16-28-17-15-25(29-26-13-6-5-12-24(26)27)23(19-28)22-10-3-2-4-11-22/h2-13,18,23,25H,14-17,19H2,1H3/t23-,25-/m0/s1
InChIKeyWGDZQXVFSJUYBH-ZCYQVOJMSA-N
MW405.97 g/mol
LogP6.13
Rot. Bonds6

About (3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine

(3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine (PubChem CID 70513382) has the molecular formula C26H28ClNO and a molecular weight of 405.97 g/mol. Its IUPAC name is (3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine.

Molecular Properties

Compound Name(3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine
PubChem CID70513382
Molecular FormulaC26H28ClNO
Molecular Weight405.97 g/mol
Exact Mass405.19
IUPAC Name(3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine
SMILESCc1cccc(CCN2CC[C@H](Oc3ccccc3Cl)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C26H28ClNO/c1-20-8-7-9-21(18-20)14-16-28-17-15-25(29-26-13-6-5-12-24(26)27)23(19-28)22-10-3-2-4-11-22/h2-13,18,23,25H,14-17,19H2,1H3/t23-,25-/m0/s1
InChIKeyWGDZQXVFSJUYBH-ZCYQVOJMSA-N
XLogP6.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.97
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-4-methyl-1-(2-phenylethyl)piperidine
CID 91295133
N-(3-methylphenyl)-1-(2-phenylethyl)pyrrolidin-3-amine
CID 61211943
4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline
CID 70533583
(3R,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine
CID 12788471
(3S,4S)-4-(3-chlorophenoxy)-1-methyl-3-phenylpiperidine
CID 54069966
(3R,4R)-1-ethyl-3-(3-methylphenyl)-4-phenylpiperidine
CID 129373468
1-[2-(4-chloro-3-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;1-[2-(3-chlorophenyl)ethyl]-4-(2-phenoxyethyl)piperidine;1-[2-(3-methylphenyl)ethyl]-4-(2-phenoxyethyl)piperidine
CID 87632669
[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 174727884
2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111900857
3-(4-methyl-2-pyridinyl)-1-(2-phenylethyl)piperidin-4-amine
CID 141144933
1-[2-(3-methylphenyl)ethyl]piperazine;dihydrochloride
CID 137346950
1-(3-hydroxyphenyl)-3-[(3S,4S)-4-phenoxy-3-phenylpiperidin-1-yl]propan-1-one
CID 54447235

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine?
The IUPAC name of (3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine (CID 70513382) is (3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine.
What is the SMILES notation for (3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine?
The canonical SMILES for (3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine is Cc1cccc(CCN2CC[C@H](Oc3ccccc3Cl)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine?
The InChIKey is WGDZQXVFSJUYBH-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H28ClNO/c1-20-8-7-9-21(18-20)14-16-28-17-15-25(29-26-13-6-5-12-24(26)27)23(19-28)22-10-3-2-4-11-22/h2-13,18,23,25H,14-17,19H2,1H3/t23-,25-/m0/s1.
What are the key properties of (3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine?
(3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine has a molecular weight of 405.97 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-chlorophenoxy)-1-[2-(3-methylphenyl)ethyl]-3-phenylpiperidine is sourced from PubChem (CID 70513382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).