3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid

C19H28N2O7 — CID 2934932

IUPAC3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid
SMILESCC1CC(C)CN(CCCCOc2ccc([N+](=O)[O-])cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O3.C2H2O4/c1-14-11-15(2)13-18(12-14)9-3-4-10-22-17-7-5-16(6-8-17)19(20)21;3-1(4)2(5)6/h5-8,14-15H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLVJJFBIHQXAXKK-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.89
Rot. Bonds7

About 3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid

3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid (PubChem CID 2934932) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid
PubChem CID2934932
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Name3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid
SMILESCC1CC(C)CN(CCCCOc2ccc([N+](=O)[O-])cc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O3.C2H2O4/c1-14-11-15(2)13-18(12-14)9-3-4-10-22-17-7-5-16(6-8-17)19(20)21;3-1(4)2(5)6/h5-8,14-15H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLVJJFBIHQXAXKK-UHFFFAOYSA-N
XLogP2.89
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.89
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-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid?
The IUPAC name of 3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid (CID 2934932) is 3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid.
What is the SMILES notation for 3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid?
The canonical SMILES for 3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid is CC1CC(C)CN(CCCCOc2ccc([N+](=O)[O-])cc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid?
The InChIKey is LVJJFBIHQXAXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.C2H2O4/c1-14-11-15(2)13-18(12-14)9-3-4-10-22-17-7-5-16(6-8-17)19(20)21;3-1(4)2(5)6/h5-8,14-15H,3-4,9-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid?
3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid has a molecular weight of 396.44 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[4-(4-nitrophenoxy)butyl]piperidine;oxalic acid is sourced from PubChem (CID 2934932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).