1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid

C27H30N2O5 — CID 2922351

IUPAC1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N2O.C2H2O4/c1-4-10-22(11-5-1)25(23-12-6-2-7-13-23)27-18-16-26(17-19-27)20-21-28-24-14-8-3-9-15-24;3-1(4)2(5)6/h1-15,25H,16-21H2;(H,3,4)(H,5,6)
InChIKeyCRMPZNSTPAHXRN-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.63
Rot. Bonds7

About 1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid

1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid (PubChem CID 2922351) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid
PubChem CID2922351
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N2O.C2H2O4/c1-4-10-22(11-5-1)25(23-12-6-2-7-13-23)27-18-16-26(17-19-27)20-21-28-24-14-8-3-9-15-24;3-1(4)2(5)6/h1-15,25H,16-21H2;(H,3,4)(H,5,6)
InChIKeyCRMPZNSTPAHXRN-UHFFFAOYSA-N
XLogP3.63
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.63
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-phenoxyethyl)piperazine;oxalic acid?
The IUPAC name of 1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid (CID 2922351) is 1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid?
The canonical SMILES for 1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid is O=C(O)C(=O)O.c1ccc(OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid?
The InChIKey is CRMPZNSTPAHXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O.C2H2O4/c1-4-10-22(11-5-1)25(23-12-6-2-7-13-23)27-18-16-26(17-19-27)20-21-28-24-14-8-3-9-15-24;3-1(4)2(5)6/h1-15,25H,16-21H2;(H,3,4)(H,5,6).
What are the key properties of 1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid?
1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid has a molecular weight of 462.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(2-phenoxyethyl)piperazine;oxalic acid is sourced from PubChem (CID 2922351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).