1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid

C28H30N2O6 — CID 17384967

IUPAC1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
SMILESCOc1ccccc1CN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C26H28N2O2.C2H2O4/c1-30-24-15-9-8-14-23(24)20-27-16-18-28(19-17-27)26(29)25(21-10-4-2-5-11-21)22-12-6-3-7-13-22;3-1(4)2(5)6/h2-15,25H,16-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyOOCPVFHDGADBCL-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.33
Rot. Bonds6

About 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid

1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid (PubChem CID 17384967) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
PubChem CID17384967
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
SMILESCOc1ccccc1CN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C26H28N2O2.C2H2O4/c1-30-24-15-9-8-14-23(24)20-27-16-18-28(19-17-27)26(29)25(21-10-4-2-5-11-21)22-12-6-3-7-13-22;3-1(4)2(5)6/h2-15,25H,16-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyOOCPVFHDGADBCL-UHFFFAOYSA-N
XLogP3.33
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.33
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

1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366351
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384961
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119876162
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997
1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 23904631
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110398981
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
(4-ethylpiperazin-1-yl)-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 163328426
1-(4-ethylpiperazin-1-yl)-2,2-diphenylethanone
CID 2303179
(3-chlorophenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 2927115

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?
The IUPAC name of 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid (CID 17384967) is 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?
The canonical SMILES for 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid is COc1ccccc1CN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?
The InChIKey is OOCPVFHDGADBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2.C2H2O4/c1-30-24-15-9-8-14-23(24)20-27-16-18-28(19-17-27)26(29)25(21-10-4-2-5-11-21)22-12-6-3-7-13-22;3-1(4)2(5)6/h2-15,25H,16-20H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid has a molecular weight of 490.56 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid is sourced from PubChem (CID 17384967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).