oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine

C18H27NO5 — CID 70686300

IUPACoxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine
SMILESO=C(O)C(=O)O.c1ccc(CCCOCCN2CCCCC2)cc1
InChIInChI=1S/C16H25NO.C2H2O4/c1-3-8-16(9-4-1)10-7-14-18-15-13-17-11-5-2-6-12-17;3-1(4)2(5)6/h1,3-4,8-9H,2,5-7,10-15H2;(H,3,4)(H,5,6)
InChIKeyLOICLRGKKGIYDE-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.28
Rot. Bonds7

About oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine

oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine (PubChem CID 70686300) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine.

Molecular Properties

Compound Nameoxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine
PubChem CID70686300
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nameoxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine
SMILESO=C(O)C(=O)O.c1ccc(CCCOCCN2CCCCC2)cc1
InChIInChI=1S/C16H25NO.C2H2O4/c1-3-8-16(9-4-1)10-7-14-18-15-13-17-11-5-2-6-12-17;3-1(4)2(5)6/h1,3-4,8-9H,2,5-7,10-15H2;(H,3,4)(H,5,6)
InChIKeyLOICLRGKKGIYDE-UHFFFAOYSA-N
XLogP2.28
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.28
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

Pibaxizine
CID 133875
4-Benzyl-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]piperidine;oxalic acid
CID 156020131
3-Phenylpropyl morpholin-4-ylacetate
CID 658343
3-Phenylpropyl 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide
CID 9551070
1-Methyl-1-(2-oxo-2-(3-(p-tolyl)propoxy)ethyl)piperidin-1-ium iodide
CID 16192732
3-(4-Methylphenyl)propyl piperidin-1-ylacetate
CID 4169248
Mcn 4308
CID 196442
1-Methyl-1-(2-oxo-2-(3-phenylpropoxy)ethyl)piperidin-1-ium iodide
CID 16192815
1-(Piperidin-1-yl)propan-2-yl 3-phenylpropanoate
CID 2930161
1-(2-Acetoxy-ethyl)-1-methyl-4-phenyl-piperidinium
CID 15925894
Oxalic acid;1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane
CID 54586953
N-methyl-2-phenyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]ethanamine;oxalic acid
CID 70682046

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine?
The IUPAC name of oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine (CID 70686300) is oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine.
What is the SMILES notation for oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine?
The canonical SMILES for oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine is O=C(O)C(=O)O.c1ccc(CCCOCCN2CCCCC2)cc1.
What is the InChIKey of oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine?
The InChIKey is LOICLRGKKGIYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO.C2H2O4/c1-3-8-16(9-4-1)10-7-14-18-15-13-17-11-5-2-6-12-17;3-1(4)2(5)6/h1,3-4,8-9H,2,5-7,10-15H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine?
oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine has a molecular weight of 337.42 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-(3-phenylpropoxy)ethyl]piperidine is sourced from PubChem (CID 70686300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).