4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid

C22H26N2O7 — CID 2977295

IUPAC4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cccc(OCCN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2O3.C2H2O4/c23-22(24)19-7-4-8-20(16-19)25-14-13-21-11-9-18(10-12-21)15-17-5-2-1-3-6-17;3-1(4)2(5)6/h1-8,16,18H,9-15H2;(H,3,4)(H,5,6)
InChIKeyOWDUQZMSGHLPBZ-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.08
Rot. Bonds7

About 4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid

4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid (PubChem CID 2977295) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid
PubChem CID2977295
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cccc(OCCN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H24N2O3.C2H2O4/c23-22(24)19-7-4-8-20(16-19)25-14-13-21-11-9-18(10-12-21)15-17-5-2-1-3-6-17;3-1(4)2(5)6/h1-8,16,18H,9-15H2;(H,3,4)(H,5,6)
InChIKeyOWDUQZMSGHLPBZ-UHFFFAOYSA-N
XLogP3.08
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-1-[3-(4-nitrophenoxy)propyl]piperidine oxalate
CID 2934328
4-Methyl-1-[4-(2-nitrophenoxy)butyl]piperidine oxalate
CID 2888587
4-[2-(3-Methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2922244
4-[3-(4-Methyl-2-nitrophenoxy)propyl]morpholine oxalate
CID 2922754
1-{2-[2-(4-Methyl-2-nitrophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923378
3-Methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine oxalate
CID 2935523
2,6-Dimethyl-4-[2-(3-methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2935643
2-[2-(5-Methyl-2-nitrophenoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline oxalate
CID 2948776
2-[4-(4-Nitrophenoxy)butyl]-1,2,3,4-tetrahydroisoquinoline oxalate
CID 2949080
4-Benzyl-1-[2-(5-methyl-2-nitrophenoxy)ethyl]piperidine oxalate
CID 2976587
4-Benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine oxalate
CID 2977563
1-Benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine oxalate
CID 2978070

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid?
The IUPAC name of 4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid (CID 2977295) is 4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid.
What is the SMILES notation for 4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid?
The canonical SMILES for 4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1cccc(OCCN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid?
The InChIKey is OWDUQZMSGHLPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.C2H2O4/c23-22(24)19-7-4-8-20(16-19)25-14-13-21-11-9-18(10-12-21)15-17-5-2-1-3-6-17;3-1(4)2(5)6/h1-8,16,18H,9-15H2;(H,3,4)(H,5,6).
What are the key properties of 4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid?
4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid has a molecular weight of 430.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-(3-nitrophenoxy)ethyl]piperidine;oxalic acid is sourced from PubChem (CID 2977295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).