N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid

C27H36N2O9 — CID 163328069

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid (PubChem CID 163328069) has the molecular formula C27H36N2O9 and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
• PubChem CID: 163328069
• Molecular Formula: C27H36N2O9
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.24
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid
• SMILES: COc1ccc(CCN(C)C(=O)C2CCN(Cc3cccc(OC)c3O)CC2)cc1OC.O=C(O)C(=O)O
• InChI: InChI=1S/C25H34N2O5.C2H2O4/c1-26(13-10-18-8-9-21(30-2)23(16-18)32-4)25(29)19-11-14-27(15-12-19)17-20-6-5-7-22(31-3)24(20)28;3-1(4)2(5)6/h5-9,16,19,28H,10-15,17H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: NDMFSYBHEFFZPW-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 146.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid (CID 163328069) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid is COc1ccc(CCN(C)C(=O)C2CCN(Cc3cccc(OC)c3O)CC2)cc1OC.O=C(O)C(=O)O.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid?

The InChIKey is NDMFSYBHEFFZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5.C2H2O4/c1-26(13-10-18-8-9-21(30-2)23(16-18)32-4)25(29)19-11-14-27(15-12-19)17-20-6-5-7-22(31-3)24(20)28;3-1(4)2(5)6/h5-9,16,19,28H,10-15,17H2,1-4H3;(H,3,4)(H,5,6).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid?

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid has a molecular weight of 532.59 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 163328069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).