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

C19H29NO6 — CID 2934703

IUPAC3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid
SMILESCCCOc1ccc(OCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO2.C2H2O4/c1-3-12-19-16-6-8-17(9-7-16)20-13-11-18-10-4-5-15(2)14-18;3-1(4)2(5)6/h6-9,15H,3-5,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySACUENXDHFAEFE-UHFFFAOYSA-N
MW367.44 g/mol
LogP2.74
Rot. Bonds7

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

3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid (PubChem CID 2934703) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid
PubChem CID2934703
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid
SMILESCCCOc1ccc(OCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO2.C2H2O4/c1-3-12-19-16-6-8-17(9-7-16)20-13-11-18-10-4-5-15(2)14-18;3-1(4)2(5)6/h6-9,15H,3-5,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySACUENXDHFAEFE-UHFFFAOYSA-N
XLogP2.74
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid?
The IUPAC name of 3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid (CID 2934703) is 3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid.
What is the SMILES notation for 3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid?
The canonical SMILES for 3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid is CCCOc1ccc(OCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid?
The InChIKey is SACUENXDHFAEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C2H2O4/c1-3-12-19-16-6-8-17(9-7-16)20-13-11-18-10-4-5-15(2)14-18;3-1(4)2(5)6/h6-9,15H,3-5,10-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid?
3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid has a molecular weight of 367.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine;oxalic acid is sourced from PubChem (CID 2934703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).