N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid

C27H36N2O8 — CID 649005

IUPACN-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
SMILESCCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H34N2O4.C2H2O4/c1-5-27(17-19-9-7-6-8-10-19)25(28)20-13-15-26(16-14-20)18-21-11-12-22(29-2)24(31-4)23(21)30-3;3-1(4)2(5)6/h6-12,20H,5,13-18H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyXMGXABFHIHXMAO-UHFFFAOYSA-N
MW516.59 g/mol
LogP3.13
Rot. Bonds9

About N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid

N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid (PubChem CID 649005) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
PubChem CID649005
Molecular FormulaC27H36N2O8
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC NameN-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
SMILESCCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H34N2O4.C2H2O4/c1-5-27(17-19-9-7-6-8-10-19)25(28)20-13-15-26(16-14-20)18-21-11-12-22(29-2)24(31-4)23(21)30-3;3-1(4)2(5)6/h6-12,20H,5,13-18H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyXMGXABFHIHXMAO-UHFFFAOYSA-N
XLogP3.13
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
The IUPAC name of N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid (CID 649005) is N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid.
What is the SMILES notation for N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
The canonical SMILES for N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid is CCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
The InChIKey is XMGXABFHIHXMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4.C2H2O4/c1-5-27(17-19-9-7-6-8-10-19)25(28)20-13-15-26(16-14-20)18-21-11-12-22(29-2)24(31-4)23(21)30-3;3-1(4)2(5)6/h6-12,20H,5,13-18H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid?
N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid has a molecular weight of 516.59 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 649005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).