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

C29H32N2O7 — CID 17366351

IUPAC1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
SMILESCOc1cccc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C27H30N2O3.C2H2O4/c1-31-24-15-9-14-23(26(24)32-2)20-28-16-18-29(19-17-28)27(30)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22;3-1(4)2(5)6/h3-15,25H,16-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVIKMQBVPAYFAJE-UHFFFAOYSA-N
MW520.58 g/mol
LogP3.34
Rot. Bonds7

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

1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid (PubChem CID 17366351) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is 1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
PubChem CID17366351
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
SMILESCOc1cccc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C27H30N2O3.C2H2O4/c1-31-24-15-9-14-23(26(24)32-2)20-28-16-18-29(19-17-28)27(30)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22;3-1(4)2(5)6/h3-15,25H,16-20H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVIKMQBVPAYFAJE-UHFFFAOYSA-N
XLogP3.34
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384967
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384961
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 91969612
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 2903445
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
N-benzyl-1-[(2,3-dimethoxyphenyl)methyl]-N-ethylpiperidin-4-amine;oxalic acid
CID 17369350
1-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 135293907
1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 23904631

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?
The IUPAC name of 1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid (CID 17366351) is 1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?
The canonical SMILES for 1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid is COc1cccc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?
The InChIKey is VIKMQBVPAYFAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3.C2H2O4/c1-31-24-15-9-14-23(26(24)32-2)20-28-16-18-29(19-17-28)27(30)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22;3-1(4)2(5)6/h3-15,25H,16-20H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid?
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid has a molecular weight of 520.58 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid is sourced from PubChem (CID 17366351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).