1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid

C25H31NO7 — CID 2977850

IUPAC1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid
SMILESCOc1cc(C(C)=O)ccc1OCCN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H29NO3.C2H2O4/c1-18(25)21-8-9-22(23(17-21)26-2)27-15-14-24-12-10-20(11-13-24)16-19-6-4-3-5-7-19;3-1(4)2(5)6/h3-9,17,20H,10-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXLDDZEQCTOUHGA-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.39
Rot. Bonds8

About 1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid

1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid (PubChem CID 2977850) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is 1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid
PubChem CID2977850
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid
SMILESCOc1cc(C(C)=O)ccc1OCCN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H29NO3.C2H2O4/c1-18(25)21-8-9-22(23(17-21)26-2)27-15-14-24-12-10-20(11-13-24)16-19-6-4-3-5-7-19;3-1(4)2(5)6/h3-9,17,20H,10-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXLDDZEQCTOUHGA-UHFFFAOYSA-N
XLogP3.39
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 60521078
1-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]-3-methoxyphenyl]ethanone
CID 7379476
2-[1-[2-(2-methoxyphenoxy)ethyl]azepan-4-yl]acetic acid;hydrochloride
CID 120953603
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile
CID 70427262
1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 14407126
[4-[3-(4-benzylpiperidin-1-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 3462379
1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid
CID 44667951
1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15840012

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid?
The IUPAC name of 1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid (CID 2977850) is 1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid.
What is the SMILES notation for 1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid?
The canonical SMILES for 1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid is COc1cc(C(C)=O)ccc1OCCN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid?
The InChIKey is XLDDZEQCTOUHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3.C2H2O4/c1-18(25)21-8-9-22(23(17-21)26-2)27-15-14-24-12-10-20(11-13-24)16-19-6-4-3-5-7-19;3-1(4)2(5)6/h3-9,17,20H,10-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid?
1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid has a molecular weight of 457.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid is sourced from PubChem (CID 2977850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).