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

C23H28N2O7 — CID 2977563

IUPAC4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cccc(OCCCN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N2O3.C2H2O4/c24-23(25)20-8-4-9-21(17-20)26-15-5-12-22-13-10-19(11-14-22)16-18-6-2-1-3-7-18;3-1(4)2(5)6/h1-4,6-9,17,19H,5,10-16H2;(H,3,4)(H,5,6)
InChIKeyFBZGSDGWSLVECZ-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.47
Rot. Bonds8

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

4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid (PubChem CID 2977563) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid
PubChem CID2977563
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cccc(OCCCN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N2O3.C2H2O4/c24-23(25)20-8-4-9-21(17-20)26-15-5-12-22-13-10-19(11-14-22)16-18-6-2-1-3-7-18;3-1(4)2(5)6/h1-4,6-9,17,19H,5,10-16H2;(H,3,4)(H,5,6)
InChIKeyFBZGSDGWSLVECZ-UHFFFAOYSA-N
XLogP3.47
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[3-(4-Methyl-2-nitrophenoxy)propyl]morpholine oxalate
CID 2922754
3-Methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine oxalate
CID 2935523
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-[2-(3-nitrophenoxy)ethyl]piperidine oxalate
CID 2977295
1-Benzyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine oxalate
CID 2978070
Piperidine, 1-(3-(4-nitrophenoxy)propyl)-4-phenyl-
CID 3069163
3,5-Dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine oxalate
CID 2934680
3,5-Dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine oxalate
CID 2934932
4-Benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine oxalate
CID 2977290

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid?
The IUPAC name of 4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid (CID 2977563) is 4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid.
What is the SMILES notation for 4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid?
The canonical SMILES for 4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1cccc(OCCCN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid?
The InChIKey is FBZGSDGWSLVECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.C2H2O4/c24-23(25)20-8-4-9-21(17-20)26-15-5-12-22-13-10-19(11-14-22)16-18-6-2-1-3-7-18;3-1(4)2(5)6/h1-4,6-9,17,19H,5,10-16H2;(H,3,4)(H,5,6).
What are the key properties of 4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid?
4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid has a molecular weight of 444.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[3-(3-nitrophenoxy)propyl]piperidine;oxalic acid is sourced from PubChem (CID 2977563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).