1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid

C23H34N2O6 — CID 2910783

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
SMILESCc1ccc(OCC(=O)N2CCC(N3CC(C)CC(C)C3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O2.C2H2O4/c1-16-4-6-20(7-5-16)25-15-21(24)22-10-8-19(9-11-22)23-13-17(2)12-18(3)14-23;3-1(4)2(5)6/h4-7,17-19H,8-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyIXAWUWLCLYHAHV-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.50
Rot. Bonds4

About 1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid

1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid (PubChem CID 2910783) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
PubChem CID2910783
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
SMILESCc1ccc(OCC(=O)N2CCC(N3CC(C)CC(C)C3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H32N2O2.C2H2O4/c1-16-4-6-20(7-5-16)25-15-21(24)22-10-8-19(9-11-22)23-13-17(2)12-18(3)14-23;3-1(4)2(5)6/h4-7,17-19H,8-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyIXAWUWLCLYHAHV-UHFFFAOYSA-N
XLogP2.50
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methylphenoxy)phenoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56551157
2-(4-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid
CID 2913008
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 754225
1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 90616528
2-(4-methylphenoxy)-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121165003
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone
CID 82246426
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
2-(4-methylphenoxy)-1-(4-pyrazol-1-ylpiperidin-1-yl)ethanone
CID 110866981
1-(3-methoxypyrrolidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 108730604
1-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878195
1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
CID 17385023

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid (CID 2910783) is 1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid is Cc1ccc(OCC(=O)N2CCC(N3CC(C)CC(C)C3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The InChIKey is IXAWUWLCLYHAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2.C2H2O4/c1-16-4-6-20(7-5-16)25-15-21(24)22-10-8-19(9-11-22)23-13-17(2)12-18(3)14-23;3-1(4)2(5)6/h4-7,17-19H,8-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid has a molecular weight of 434.53 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid is sourced from PubChem (CID 2910783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).