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

C17H24N2O7 — CID 2934328

IUPAC3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid
SMILESCC1CCCN(CCCOc2ccc([N+](=O)[O-])cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O3.C2H2O4/c1-13-4-2-9-16(12-13)10-3-11-20-15-7-5-14(6-8-15)17(18)19;3-1(4)2(5)6/h5-8,13H,2-4,9-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyPUZPKAHOGCSTPI-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.25
Rot. Bonds6

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

3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid (PubChem CID 2934328) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid
PubChem CID2934328
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid
SMILESCC1CCCN(CCCOc2ccc([N+](=O)[O-])cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O3.C2H2O4/c1-13-4-2-9-16(12-13)10-3-11-20-15-7-5-14(6-8-15)17(18)19;3-1(4)2(5)6/h5-8,13H,2-4,9-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyPUZPKAHOGCSTPI-UHFFFAOYSA-N
XLogP2.25
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.25
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

1-Cyclopropylmethyl-4-(4-nitro-phenoxymethyl)-piperidine;0.75hydrate
CID 10334410
4-Methyl-1-[4-(4-nitrophenoxy)butyl]piperidine
CID 2270709
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-(3-Methyl-4-nitrophenoxy)ethyl]pyrrolidine oxalate
CID 2922937
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-[3-(2-nitrophenoxy)propyl]morpholine oxalate
CID 2935633
2,6-Dimethyl-4-[2-(3-methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2935643
1-[2-(3-Methyl-4-nitrophenoxy)ethyl]azepane oxalate
CID 2944570
N-allyl-N-[2-(2-nitrophenoxy)ethyl]-2-propen-1-amine oxalate
CID 2944635

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid?
The IUPAC name of 3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid (CID 2934328) is 3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid.
What is the SMILES notation for 3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid?
The canonical SMILES for 3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid is CC1CCCN(CCCOc2ccc([N+](=O)[O-])cc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid?
The InChIKey is PUZPKAHOGCSTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.C2H2O4/c1-13-4-2-9-16(12-13)10-3-11-20-15-7-5-14(6-8-15)17(18)19;3-1(4)2(5)6/h5-8,13H,2-4,9-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid?
3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid has a molecular weight of 368.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(4-nitrophenoxy)propyl]piperidine;oxalic acid is sourced from PubChem (CID 2934328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).