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

C23H28N2O7 — CID 2977290

IUPAC4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid
SMILESCc1cc(OCCN2CCC(Cc3ccccc3)CC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O3.C2H2O4/c1-17-15-20(7-8-21(17)23(24)25)26-14-13-22-11-9-19(10-12-22)16-18-5-3-2-4-6-18;3-1(4)2(5)6/h2-8,15,19H,9-14,16H2,1H3;(H,3,4)(H,5,6)
InChIKeyXLBUUZDTHAPTOC-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.39
Rot. Bonds7

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

4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid (PubChem CID 2977290) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid
PubChem CID2977290
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid
SMILESCc1cc(OCCN2CCC(Cc3ccccc3)CC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O3.C2H2O4/c1-17-15-20(7-8-21(17)23(24)25)26-14-13-22-11-9-19(10-12-22)16-18-5-3-2-4-6-18;3-1(4)2(5)6/h2-8,15,19H,9-14,16H2,1H3;(H,3,4)(H,5,6)
InChIKeyXLBUUZDTHAPTOC-UHFFFAOYSA-N
XLogP3.39
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid?
The IUPAC name of 4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid (CID 2977290) is 4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid.
What is the SMILES notation for 4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid?
The canonical SMILES for 4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid is Cc1cc(OCCN2CCC(Cc3ccccc3)CC2)ccc1[N+](=O)[O-].O=C(O)C(=O)O.
What is the InChIKey of 4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid?
The InChIKey is XLBUUZDTHAPTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.C2H2O4/c1-17-15-20(7-8-21(17)23(24)25)26-14-13-22-11-9-19(10-12-22)16-18-5-3-2-4-6-18;3-1(4)2(5)6/h2-8,15,19H,9-14,16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid?
4-benzyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid has a molecular weight of 444.48 g/mol, XLogP of 3.39, 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-methyl-4-nitrophenoxy)ethyl]piperidine;oxalic acid is sourced from PubChem (CID 2977290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).