N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid

C25H34N2O6 — CID 17369350

IUPACN-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid
SMILESCCN(Cc1ccccc1)C1CCN(Cc2cccc(OC)c2OC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2O2.C2H2O4/c1-4-25(17-19-9-6-5-7-10-19)21-13-15-24(16-14-21)18-20-11-8-12-22(26-2)23(20)27-3;3-1(4)2(5)6/h5-12,21H,4,13-18H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXQJHGNKIQQQTQH-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.35
Rot. Bonds8

About N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid

N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid (PubChem CID 17369350) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid
PubChem CID17369350
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC NameN-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid
SMILESCCN(Cc1ccccc1)C1CCN(Cc2cccc(OC)c2OC)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2O2.C2H2O4/c1-4-25(17-19-9-6-5-7-10-19)21-13-15-24(16-14-21)18-20-11-8-12-22(26-2)23(20)27-3;3-1(4)2(5)6/h5-12,21H,4,13-18H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXQJHGNKIQQQTQH-UHFFFAOYSA-N
XLogP3.35
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid
CID 123132441
1-[(2,3-dimethoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)piperidine;oxalic acid
CID 2910657
1-[(2,3-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 1076473
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 649006
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 2903445
N-benzyl-N-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 1329756
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 91969612
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366351
1-[(2,3-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 17366738

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid?
The IUPAC name of N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid (CID 17369350) is N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid.
What is the SMILES notation for N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid?
The canonical SMILES for N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid is CCN(Cc1ccccc1)C1CCN(Cc2cccc(OC)c2OC)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid?
The InChIKey is XQJHGNKIQQQTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2.C2H2O4/c1-4-25(17-19-9-6-5-7-10-19)21-13-15-24(16-14-21)18-20-11-8-12-22(26-2)23(20)27-3;3-1(4)2(5)6/h5-12,21H,4,13-18H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid?
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid has a molecular weight of 458.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid is sourced from PubChem (CID 17369350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).