3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid

C23H29NO5 — CID 2935369

IUPAC3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid
SMILESCC1CCCN(CCCOc2ccccc2-c2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO.C2H2O4/c1-18-9-7-14-22(17-18)15-8-16-23-21-13-6-5-12-20(21)19-10-3-2-4-11-19;3-1(4)2(5)6/h2-6,10-13,18H,7-9,14-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyFLDPSEXGBRGAQE-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.01
Rot. Bonds6

About 3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid

3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid (PubChem CID 2935369) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid
PubChem CID2935369
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid
SMILESCC1CCCN(CCCOc2ccccc2-c2ccccc2)C1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO.C2H2O4/c1-18-9-7-14-22(17-18)15-8-16-23-21-13-6-5-12-20(21)19-10-3-2-4-11-19;3-1(4)2(5)6/h2-6,10-13,18H,7-9,14-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyFLDPSEXGBRGAQE-UHFFFAOYSA-N
XLogP4.01
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-Methyl-3-(2-(4-(3-methoxyphenyl)butyl)phenoxymethyl)piperidine
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4-{2-[2-(2-Biphenylyloxy)ethoxy]ethyl}morpholine oxalate
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3-[3,4-Dimethyl-1-(3-phenoxy-propyl)-piperidin-4-yl]-phenol
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2-Isopropylphenyl 4-(1-piperidinyl)butyl ether
CID 1825301
1-[4-(2,5-Dimethylphenoxy)butyl]piperidine oxalate
CID 2848306
4-[2-(2,6-Dimethylphenoxy)ethyl]morpholine oxalate
CID 2848544
1-[3-(2-Isopropylphenoxy)propyl]pyrrolidine oxalate
CID 2865694
1-[3-(1-Naphthyloxy)propyl]azepane oxalate
CID 2934595
1-[4-(2,6-Dimethylphenoxy)butyl]piperazine oxalate
CID 2943979

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid?
The IUPAC name of 3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid (CID 2935369) is 3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid.
What is the SMILES notation for 3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid?
The canonical SMILES for 3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid is CC1CCCN(CCCOc2ccccc2-c2ccccc2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid?
The InChIKey is FLDPSEXGBRGAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO.C2H2O4/c1-18-9-7-14-22(17-18)15-8-16-23-21-13-6-5-12-20(21)19-10-3-2-4-11-19;3-1(4)2(5)6/h2-6,10-13,18H,7-9,14-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid?
3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid has a molecular weight of 399.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2-phenylphenoxy)propyl]piperidine;oxalic acid is sourced from PubChem (CID 2935369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).