N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride

C23H31ClN2O2 — CID 73347243

IUPACN-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride
SMILESCCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C.Cl
InChIInChI=1S/C23H30N2O2.ClH/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19;/h4-13,18,21-22,26H,3,14-17H2,1-2H3;1H/t18-,21+,22-;/m1./s1
InChIKeyKQPQDFGRJDIUNS-WCUCWRMLSA-N
MW402.97 g/mol
LogP4.30
Rot. Bonds6

About N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride

N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride (PubChem CID 73347243) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride
PubChem CID73347243
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC NameN-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride
SMILESCCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C.Cl
InChIInChI=1S/C23H30N2O2.ClH/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19;/h4-13,18,21-22,26H,3,14-17H2,1-2H3;1H/t18-,21+,22-;/m1./s1
InChIKeyKQPQDFGRJDIUNS-WCUCWRMLSA-N
XLogP4.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride (CID 73347243) is N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride is CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C.Cl.
What is the InChIKey of N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride?
The InChIKey is KQPQDFGRJDIUNS-WCUCWRMLSA-N. The full InChI is InChI=1S/C23H30N2O2.ClH/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19;/h4-13,18,21-22,26H,3,14-17H2,1-2H3;1H/t18-,21+,22-;/m1./s1.
What are the key properties of N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride?
N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride is sourced from PubChem (CID 73347243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).