1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid

C27H30N2O5 — CID 23724265

IUPAC1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H28N2O.C2H2O4/c1-28-24-15-9-8-14-23(24)20-26-16-18-27(19-17-26)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)
InChIKeyNJOFGNZGYXSOEC-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.76
Rot. Bonds6

About 1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid

1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 23724265) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID23724265
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H28N2O.C2H2O4/c1-28-24-15-9-8-14-23(24)20-26-16-18-27(19-17-26)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)
InChIKeyNJOFGNZGYXSOEC-UHFFFAOYSA-N
XLogP3.76
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid (CID 23724265) is 1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid is COc1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is NJOFGNZGYXSOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O.C2H2O4/c1-28-24-15-9-8-14-23(24)20-26-16-18-27(19-17-26)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-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid?
1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 462.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 23724265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).