[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid

C20H28N2O6 — CID 44828315

IUPAC[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(C1CCN(Cc2ccccc2O)CC1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O2.C2H2O4/c21-17-7-3-2-6-16(17)14-19-12-8-15(9-13-19)18(22)20-10-4-1-5-11-20;3-1(4)2(5)6/h2-3,6-7,15,21H,1,4-5,8-14H2;(H,3,4)(H,5,6)
InChIKeyVTFBODKRJLTUBW-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.77
Rot. Bonds3

About [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid

[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid (PubChem CID 44828315) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
PubChem CID44828315
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(C1CCN(Cc2ccccc2O)CC1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O2.C2H2O4/c21-17-7-3-2-6-16(17)14-19-12-8-15(9-13-19)18(22)20-10-4-1-5-11-20;3-1(4)2(5)6/h2-3,6-7,15,21H,1,4-5,8-14H2;(H,3,4)(H,5,6)
InChIKeyVTFBODKRJLTUBW-UHFFFAOYSA-N
XLogP1.77
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25250006
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 2903445
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903657
pyrrolidin-1-yl-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone
CID 134058330
ethyl 1-[1-[(2-hydroxyphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 4223675
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6038045
[1-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 42457414
[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 807250
piperidin-1-yl-[1-[(2-pyridin-3-ylphenyl)methyl]piperidin-4-yl]methanone
CID 134801404
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
azepan-1-yl-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methanone
CID 756318

Frequently Asked Questions

What is the IUPAC name of [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid (CID 44828315) is [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid is O=C(C1CCN(Cc2ccccc2O)CC1)N1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is VTFBODKRJLTUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.C2H2O4/c21-17-7-3-2-6-16(17)14-19-12-8-15(9-13-19)18(22)20-10-4-1-5-11-20;3-1(4)2(5)6/h2-3,6-7,15,21H,1,4-5,8-14H2;(H,3,4)(H,5,6).
What are the key properties of [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid?
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 392.45 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 44828315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).