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

C25H32N2O6 — CID 73347249

IUPACN-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid
SMILESCCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C.O=C(O)C(=O)O
InChIInChI=1S/C23H30N2O2.C2H2O4/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;3-1(4)2(5)6/h4-13,18,21-22,26H,3,14-17H2,1-2H3;(H,3,4)(H,5,6)/t18-,21+,22+;/m1./s1
InChIKeyVUHZFUYDYMXDHM-IOYWDZNNSA-N
MW456.54 g/mol
LogP3.03
Rot. Bonds6

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

N-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid (PubChem CID 73347249) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid
PubChem CID73347249
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC NameN-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid
SMILESCCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C.O=C(O)C(=O)O
InChIInChI=1S/C23H30N2O2.C2H2O4/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;3-1(4)2(5)6/h4-13,18,21-22,26H,3,14-17H2,1-2H3;(H,3,4)(H,5,6)/t18-,21+,22+;/m1./s1
InChIKeyVUHZFUYDYMXDHM-IOYWDZNNSA-N
XLogP3.03
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid?
The IUPAC name of N-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid (CID 73347249) is N-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid.
What is the SMILES notation for N-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid?
The canonical SMILES for N-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid is CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@H](O)c2ccccc2)C[C@H]1C.O=C(O)C(=O)O.
What is the InChIKey of N-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid?
The InChIKey is VUHZFUYDYMXDHM-IOYWDZNNSA-N. The full InChI is InChI=1S/C23H30N2O2.C2H2O4/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;3-1(4)2(5)6/h4-13,18,21-22,26H,3,14-17H2,1-2H3;(H,3,4)(H,5,6)/t18-,21+,22+;/m1./s1.
What are the key properties of N-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid?
N-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid has a molecular weight of 456.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;oxalic acid is sourced from PubChem (CID 73347249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).