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

C24H31NO6 — CID 2923438

IUPAC4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid
SMILESCC1CCN(CCCOc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H29NO2.C2H2O4/c1-19-12-15-23(16-13-19)14-5-17-24-21-8-10-22(11-9-21)25-18-20-6-3-2-4-7-20;3-1(4)2(5)6/h2-4,6-11,19H,5,12-18H2,1H3;(H,3,4)(H,5,6)
InChIKeySGEGTIIJHLHULJ-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.92
Rot. Bonds8

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

4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid (PubChem CID 2923438) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid
PubChem CID2923438
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid
SMILESCC1CCN(CCCOc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H29NO2.C2H2O4/c1-19-12-15-23(16-13-19)14-5-17-24-21-8-10-22(11-9-21)25-18-20-6-3-2-4-7-20;3-1(4)2(5)6/h2-4,6-11,19H,5,12-18H2,1H3;(H,3,4)(H,5,6)
InChIKeySGEGTIIJHLHULJ-UHFFFAOYSA-N
XLogP3.92
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid?
The IUPAC name of 4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid (CID 2923438) is 4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid.
What is the SMILES notation for 4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid?
The canonical SMILES for 4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid is CC1CCN(CCCOc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid?
The InChIKey is SGEGTIIJHLHULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2.C2H2O4/c1-19-12-15-23(16-13-19)14-5-17-24-21-8-10-22(11-9-21)25-18-20-6-3-2-4-7-20;3-1(4)2(5)6/h2-4,6-11,19H,5,12-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid?
4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid has a molecular weight of 429.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine;oxalic acid is sourced from PubChem (CID 2923438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).