3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid

C18H26N2O7 — CID 2934680

IUPAC3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid
SMILESCC1CC(C)CN(CCCOc2ccccc2[N+](=O)[O-])C1.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O3.C2H2O4/c1-13-10-14(2)12-17(11-13)8-5-9-21-16-7-4-3-6-15(16)18(19)20;3-1(4)2(5)6/h3-4,6-7,13-14H,5,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQNYRWYAZXJUNIN-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.50
Rot. Bonds6

About 3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid

3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid (PubChem CID 2934680) has the molecular formula C18H26N2O7 and a molecular weight of 382.41 g/mol. Its IUPAC name is 3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid
PubChem CID2934680
Molecular FormulaC18H26N2O7
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid
SMILESCC1CC(C)CN(CCCOc2ccccc2[N+](=O)[O-])C1.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O3.C2H2O4/c1-13-10-14(2)12-17(11-13)8-5-9-21-16-7-4-3-6-15(16)18(19)20;3-1(4)2(5)6/h3-4,6-7,13-14H,5,8-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQNYRWYAZXJUNIN-UHFFFAOYSA-N
XLogP2.50
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid?
The IUPAC name of 3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid (CID 2934680) is 3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid.
What is the SMILES notation for 3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid?
The canonical SMILES for 3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid is CC1CC(C)CN(CCCOc2ccccc2[N+](=O)[O-])C1.O=C(O)C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid?
The InChIKey is QNYRWYAZXJUNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C2H2O4/c1-13-10-14(2)12-17(11-13)8-5-9-21-16-7-4-3-6-15(16)18(19)20;3-1(4)2(5)6/h3-4,6-7,13-14H,5,8-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid?
3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid has a molecular weight of 382.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[3-(2-nitrophenoxy)propyl]piperidine;oxalic acid is sourced from PubChem (CID 2934680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).