1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid

C28H32N2O6 — CID 163328266

IUPAC1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C26H30N2O2.C2H2O4/c1-29-24-15-9-14-23(26(24)30-2)20-27-16-18-28(19-17-27)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)
InChIKeyPUCMCTVAHZTWGC-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.77
Rot. Bonds7

About 1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid

1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 163328266) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is 1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID163328266
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C26H30N2O2.C2H2O4/c1-29-24-15-9-14-23(26(24)30-2)20-27-16-18-28(19-17-27)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)
InChIKeyPUCMCTVAHZTWGC-UHFFFAOYSA-N
XLogP3.77
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.77
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

1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366351
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-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328320
but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3063698
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
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-benzhydryl-4-(naphthalen-1-ylmethyl)piperazine
CID 3431056
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384967
1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine
CID 4529785
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid (CID 163328266) is 1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid is COc1cccc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is PUCMCTVAHZTWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2.C2H2O4/c1-29-24-15-9-14-23(26(24)30-2)20-27-16-18-28(19-17-27)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-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid?
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 492.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 163328266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).