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

C21H30N2O6 — CID 126468051

IUPAC[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
SMILESCC1CCN(C(=O)C2CCN(Cc3ccccc3O)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O2.C2H2O4/c1-15-6-12-21(13-7-15)19(23)16-8-10-20(11-9-16)14-17-4-2-3-5-18(17)22;3-1(4)2(5)6/h2-5,15-16,22H,6-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyZFZOLODERBJLRK-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.02
Rot. Bonds3

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

[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid (PubChem CID 126468051) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid.

Molecular Properties

Compound Name[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
PubChem CID126468051
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
SMILESCC1CCN(C(=O)C2CCN(Cc3ccccc3O)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O2.C2H2O4/c1-15-6-12-21(13-7-15)19(23)16-8-10-20(11-9-16)14-17-4-2-3-5-18(17)22;3-1(4)2(5)6/h2-5,15-16,22H,6-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyZFZOLODERBJLRK-UHFFFAOYSA-N
XLogP2.02
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.02
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

(4-Benzyl-piperazin-1-yl)-[1-(5-chloro-2-hydroxy-benzyl)-piperidin-4-yl]-methanone
CID 645607
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[(2-hydroxyphenyl)methyl]-4-piperidinecarboxamide
CID 652004
CID 3237703
CID 3237703
[1-(5-Chloro-2-hydroxy-benzyl)-piperidin-4-yl]-(4-ethyl-piperazin-1-yl)-methanone
CID 11834456
(1-(2-Methoxybenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 16682286
2,2'-((Hexane-1,6-diylbis(methylazanediyl))bis(methylene))diphenol oxalate
CID 17065229
2-[(Benzyl-phenethyl-amino)-methyl]-phenol
CID 24746847
(1-(5-Bromo-2-hydroxybenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24761133
[1-[(3-Methoxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid
CID 16189288
1-(2-hydroxybenzyl)-N-(3-methylbutyl)piperidine-4-carboxamide
CID 795619
Cambridge id 6578400
CID 883895
N-benzyl-N-(2-hydroxyethyl)-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 1080764

Frequently Asked Questions

What is the IUPAC name of [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid?
The IUPAC name of [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid (CID 126468051) is [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid.
What is the SMILES notation for [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid?
The canonical SMILES for [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid is CC1CCN(C(=O)C2CCN(Cc3ccccc3O)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid?
The InChIKey is ZFZOLODERBJLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C2H2O4/c1-15-6-12-21(13-7-15)19(23)16-8-10-20(11-9-16)14-17-4-2-3-5-18(17)22;3-1(4)2(5)6/h2-5,15-16,22H,6-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid?
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone;oxalic acid has a molecular weight of 406.48 g/mol, XLogP of 2.02, 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]-(4-methylpiperidin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 126468051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).