(3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride

C21H27ClN2O2 — CID 70588703

IUPAC(3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride
SMILESC[C@H]1CN(CCc2ccc([N+](=O)[O-])cc2)CC[C@]1(C)c1ccccc1.Cl
InChIInChI=1S/C21H26N2O2.ClH/c1-17-16-22(14-12-18-8-10-20(11-9-18)23(24)25)15-13-21(17,2)19-6-4-3-5-7-19;/h3-11,17H,12-16H2,1-2H3;1H/t17-,21-;/m0./s1
InChIKeyFYBWTAZSGXIULC-PVMVIUQGSA-N
MW374.91 g/mol
LogP4.86
Rot. Bonds5

About (3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride

(3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride (PubChem CID 70588703) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is (3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride
PubChem CID70588703
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name(3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride
SMILESC[C@H]1CN(CCc2ccc([N+](=O)[O-])cc2)CC[C@]1(C)c1ccccc1.Cl
InChIInChI=1S/C21H26N2O2.ClH/c1-17-16-22(14-12-18-8-10-20(11-9-18)23(24)25)15-13-21(17,2)19-6-4-3-5-7-19;/h3-11,17H,12-16H2,1-2H3;1H/t17-,21-;/m0./s1
InChIKeyFYBWTAZSGXIULC-PVMVIUQGSA-N
XLogP4.86
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride?
The IUPAC name of (3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride (CID 70588703) is (3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride.
What is the SMILES notation for (3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride?
The canonical SMILES for (3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride is C[C@H]1CN(CCc2ccc([N+](=O)[O-])cc2)CC[C@]1(C)c1ccccc1.Cl.
What is the InChIKey of (3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride?
The InChIKey is FYBWTAZSGXIULC-PVMVIUQGSA-N. The full InChI is InChI=1S/C21H26N2O2.ClH/c1-17-16-22(14-12-18-8-10-20(11-9-18)23(24)25)15-13-21(17,2)19-6-4-3-5-7-19;/h3-11,17H,12-16H2,1-2H3;1H/t17-,21-;/m0./s1.
What are the key properties of (3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride?
(3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride has a molecular weight of 374.91 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride is sourced from PubChem (CID 70588703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).