3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid

C28H38N2O6 — CID 22678381

IUPAC3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid
SMILESCC(c1ccccc1OCC1CCN(Cc2ccc[nH]c2=O)CC1)C1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C26H36N2O2.C2H2O4/c1-20(22-8-3-2-4-9-22)24-11-5-6-12-25(24)30-19-21-13-16-28(17-14-21)18-23-10-7-15-27-26(23)29;3-1(4)2(5)6/h5-7,10-12,15,20-22H,2-4,8-9,13-14,16-19H2,1H3,(H,27,29);(H,3,4)(H,5,6)
InChIKeyBZVFTQIWXYCFKV-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.51
Rot. Bonds7

About 3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid

3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid (PubChem CID 22678381) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid.

Molecular Properties

Compound Name3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid
PubChem CID22678381
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Name3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid
SMILESCC(c1ccccc1OCC1CCN(Cc2ccc[nH]c2=O)CC1)C1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C26H36N2O2.C2H2O4/c1-20(22-8-3-2-4-9-22)24-11-5-6-12-25(24)30-19-21-13-16-28(17-14-21)18-23-10-7-15-27-26(23)29;3-1(4)2(5)6/h5-7,10-12,15,20-22H,2-4,8-9,13-14,16-19H2,1H3,(H,27,29);(H,3,4)(H,5,6)
InChIKeyBZVFTQIWXYCFKV-UHFFFAOYSA-N
XLogP4.51
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid with MolForge

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Related Compounds

oxalic acid;3-[[4-[(2-phenylmethoxyphenyl)methoxy]piperidin-1-yl]methyl]-1H-pyridin-2-one
CID 22678751
3-[[4-[(E)-2-[2-(cyclohexylmethoxy)phenyl]ethenyl]piperidin-1-yl]methyl]-5-fluoro-1H-pyridin-2-one;oxalic acid
CID 87890657
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313
N-[1-[(2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]cyclohexanecarboxamide
CID 86860877
3-[[4-[2-phenyl-2-(1,3-thiazol-2-yl)ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one
CID 90907176
methyl 2-[[1-[(2-oxo-1H-pyrazin-3-yl)methyl]piperidin-4-yl]methoxy]benzoate
CID 22248539
1-[1-[[2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]ethanol
CID 110022688
2-[2-(cyclohexylmethoxy)phenyl]acetic acid
CID 11974933
3-[[3-[(2-fluorophenoxy)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazin-2-one;oxalic acid
CID 22248542
2-[1-[(2-oxo-1H-pyridin-3-yl)methyl]piperidin-2-yl]acetic acid
CID 167955425
2-(1-cyclohexylethyl)benzoic acid
CID 115038988
3-[[2-(2-chloro-2-cyclohexylethyl)phenoxy]methyl]-1-methylpiperidine
CID 139662063

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid?
The IUPAC name of 3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid (CID 22678381) is 3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid.
What is the SMILES notation for 3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid?
The canonical SMILES for 3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid is CC(c1ccccc1OCC1CCN(Cc2ccc[nH]c2=O)CC1)C1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid?
The InChIKey is BZVFTQIWXYCFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2.C2H2O4/c1-20(22-8-3-2-4-9-22)24-11-5-6-12-25(24)30-19-21-13-16-28(17-14-21)18-23-10-7-15-27-26(23)29;3-1(4)2(5)6/h5-7,10-12,15,20-22H,2-4,8-9,13-14,16-19H2,1H3,(H,27,29);(H,3,4)(H,5,6).
What are the key properties of 3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid?
3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid has a molecular weight of 498.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(1-cyclohexylethyl)phenoxy]methyl]piperidin-1-yl]methyl]-1H-pyridin-2-one;oxalic acid is sourced from PubChem (CID 22678381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).