(2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine

C22H26ClN — CID 62706754

IUPAC(2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine
SMILESC=CC[C@@H]1[C@@H](c2ccc(Cl)cc2)CCN(Cc2ccccc2)[C@H]1C
InChIInChI=1S/C22H26ClN/c1-3-7-21-17(2)24(16-18-8-5-4-6-9-18)15-14-22(21)19-10-12-20(23)13-11-19/h3-6,8-13,17,21-22H,1,7,14-16H2,2H3/t17-,21-,22+/m0/s1
InChIKeyHHIBXCCHWDOCKF-BULFRSBZSA-N
MW339.91 g/mol
LogP5.91
Rot. Bonds5

About (2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine

(2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine (PubChem CID 62706754) has the molecular formula C22H26ClN and a molecular weight of 339.91 g/mol. Its IUPAC name is (2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine.

Molecular Properties

Compound Name(2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine
PubChem CID62706754
Molecular FormulaC22H26ClN
Molecular Weight339.91 g/mol
Exact Mass339.18
IUPAC Name(2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine
SMILESC=CC[C@@H]1[C@@H](c2ccc(Cl)cc2)CCN(Cc2ccccc2)[C@H]1C
InChIInChI=1S/C22H26ClN/c1-3-7-21-17(2)24(16-18-8-5-4-6-9-18)15-14-22(21)19-10-12-20(23)13-11-19/h3-6,8-13,17,21-22H,1,7,14-16H2,2H3/t17-,21-,22+/m0/s1
InChIKeyHHIBXCCHWDOCKF-BULFRSBZSA-N
XLogP5.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.91
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-chloro-2-methylpyrrolidine
CID 67849385
(2R,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126557725
(2S,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126524305
2-(1-benzyl-2-methylpyrrolidin-3-yl)ethanamine
CID 83849332
1-benzyl-3-[(4-chlorophenyl)methyl]-2-phenylimidazolidine
CID 101217631
1-(1-benzyl-2-methylpyrrolidin-3-yl)pyrrole
CID 130559023
1-benzyl-2-methyl-3-phenylmethoxypyrrolidine
CID 68728414
3-(4-chlorophenyl)-4-methyl-1-(2-phenylethyl)piperidine
CID 91295133
2-(1-benzyl-2-methylpyrrolidin-3-yl)-1-(diaminomethylidene)guanidine
CID 130558815
(1R)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol;(1S)-1-[(3R,4R)-1-benzyl-3-(4-chlorophenyl)piperidin-4-yl]ethanol
CID 162260997
N'-(1-benzyl-2-methylpyrrolidin-3-yl)propanimidamide
CID 130559040
[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
CID 715182

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine?
The IUPAC name of (2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine (CID 62706754) is (2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine.
What is the SMILES notation for (2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine?
The canonical SMILES for (2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine is C=CC[C@@H]1[C@@H](c2ccc(Cl)cc2)CCN(Cc2ccccc2)[C@H]1C.
What is the InChIKey of (2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine?
The InChIKey is HHIBXCCHWDOCKF-BULFRSBZSA-N. The full InChI is InChI=1S/C22H26ClN/c1-3-7-21-17(2)24(16-18-8-5-4-6-9-18)15-14-22(21)19-10-12-20(23)13-11-19/h3-6,8-13,17,21-22H,1,7,14-16H2,2H3/t17-,21-,22+/m0/s1.
What are the key properties of (2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine?
(2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine has a molecular weight of 339.91 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-benzyl-4-(4-chlorophenyl)-2-methyl-3-prop-2-enylpiperidine is sourced from PubChem (CID 62706754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).