N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid

C31H38N2O6 — CID 2911518

IUPACN-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
SMILESCOc1ccc(CN2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C29H36N2O2.C2H2O4/c1-32-28-14-13-26(29(21-28)33-2)23-30-18-16-27(17-19-30)31(22-25-11-7-4-8-12-25)20-15-24-9-5-3-6-10-24;3-1(4)2(5)6/h3-14,21,27H,15-20,22-23H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNWYIXAKRNPCAMG-UHFFFAOYSA-N
MW534.65 g/mol
LogP4.57
Rot. Bonds10

About N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid

N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid (PubChem CID 2911518) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
PubChem CID2911518
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC NameN-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid
SMILESCOc1ccc(CN2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C29H36N2O2.C2H2O4/c1-32-28-14-13-26(29(21-28)33-2)23-30-18-16-27(17-19-30)31(22-25-11-7-4-8-12-25)20-15-24-9-5-3-6-10-24;3-1(4)2(5)6/h3-14,21,27H,15-20,22-23H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNWYIXAKRNPCAMG-UHFFFAOYSA-N
XLogP4.57
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
The IUPAC name of N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid (CID 2911518) is N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid.
What is the SMILES notation for N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
The canonical SMILES for N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid is COc1ccc(CN2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
The InChIKey is NWYIXAKRNPCAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2.C2H2O4/c1-32-28-14-13-26(29(21-28)33-2)23-30-18-16-27(17-19-30)31(22-25-11-7-4-8-12-25)20-15-24-9-5-3-6-10-24;3-1(4)2(5)6/h3-14,21,27H,15-20,22-23H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid?
N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid has a molecular weight of 534.65 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidin-4-amine;oxalic acid is sourced from PubChem (CID 2911518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).