1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid

C24H30N2O8 — CID 52994591

IUPAC1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
SMILESCOc1ccc(CN2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O4.C2H2O4/c1-17-4-7-19(8-5-17)28-16-22(25)24-12-10-23(11-13-24)15-18-6-9-20(26-2)21(14-18)27-3;3-1(4)2(5)6/h4-9,14H,10-13,15-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySNCPVDBJLQOZSK-UHFFFAOYSA-N
MW474.51 g/mol
LogP1.89
Rot. Bonds7

About 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid

1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid (PubChem CID 52994591) has the molecular formula C24H30N2O8 and a molecular weight of 474.51 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
PubChem CID52994591
Molecular FormulaC24H30N2O8
Molecular Weight474.51 g/mol
Exact Mass474.20
IUPAC Name1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
SMILESCOc1ccc(CN2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O4.C2H2O4/c1-17-4-7-19(8-5-17)28-16-22(25)24-12-10-23(11-13-24)15-18-6-9-20(26-2)21(14-18)27-3;3-1(4)2(5)6/h4-9,14H,10-13,15-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySNCPVDBJLQOZSK-UHFFFAOYSA-N
XLogP1.89
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
1-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 110399292
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
2-(4-bromophenoxy)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17385092
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742523
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid (CID 52994591) is 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The canonical SMILES for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid is COc1ccc(CN2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The InChIKey is SNCPVDBJLQOZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4.C2H2O4/c1-17-4-7-19(8-5-17)28-16-22(25)24-12-10-23(11-13-24)15-18-6-9-20(26-2)21(14-18)27-3;3-1(4)2(5)6/h4-9,14H,10-13,15-16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid has a molecular weight of 474.51 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid is sourced from PubChem (CID 52994591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).