3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid

C24H30N2O6 — CID 44667573

IUPAC3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid
SMILESC=CCc1ccc(OCCN2CCCCC2c2cccnc2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O2.C2H2O4/c1-3-7-18-10-11-21(22(16-18)25-2)26-15-14-24-13-5-4-9-20(24)19-8-6-12-23-17-19;3-1(4)2(5)6/h3,6,8,10-12,16-17,20H,1,4-5,7,9,13-15H2,2H3;(H,3,4)(H,5,6)
InChIKeyXKEHPNVQPVNUQE-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.58
Rot. Bonds8

About 3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid

3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid (PubChem CID 44667573) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid.

Molecular Properties

Compound Name3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid
PubChem CID44667573
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid
SMILESC=CCc1ccc(OCCN2CCCCC2c2cccnc2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O2.C2H2O4/c1-3-7-18-10-11-21(22(16-18)25-2)26-15-14-24-13-5-4-9-20(24)19-8-6-12-23-17-19;3-1(4)2(5)6/h3,6,8,10-12,16-17,20H,1,4-5,7,9,13-15H2,2H3;(H,3,4)(H,5,6)
InChIKeyXKEHPNVQPVNUQE-UHFFFAOYSA-N
XLogP3.58
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid
CID 44667951
3-[(2R)-1-[2-(4-methoxy-2-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine
CID 40805651
3-[1-[2-[2-(2-methoxyphenoxy)ethoxy]ethyl]piperidin-2-yl]pyridine;oxalic acid
CID 44668223
3-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 2857341
3-[(2R)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 1353857
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]azepane;oxalic acid
CID 2944725
3-[(2R)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872916
3-[(2R)-1-[2-[2-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]ethoxy]ethyl]pyrrolidin-2-yl]pyridine
CID 59533117
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 16614115
(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane
CID 97252903
(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 129354842
(2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 160975177

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid?
The IUPAC name of 3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid (CID 44667573) is 3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid.
What is the SMILES notation for 3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid?
The canonical SMILES for 3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid is C=CCc1ccc(OCCN2CCCCC2c2cccnc2)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid?
The InChIKey is XKEHPNVQPVNUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C2H2O4/c1-3-7-18-10-11-21(22(16-18)25-2)26-15-14-24-13-5-4-9-20(24)19-8-6-12-23-17-19;3-1(4)2(5)6/h3,6,8,10-12,16-17,20H,1,4-5,7,9,13-15H2,2H3;(H,3,4)(H,5,6).
What are the key properties of 3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid?
3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid has a molecular weight of 442.51 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid is sourced from PubChem (CID 44667573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).