1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid

C29H34N2O6 — CID 2924013

IUPAC1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(OCCOCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N2O2.C2H2O4/c1-4-10-24(11-5-1)27(25-12-6-2-7-13-25)29-18-16-28(17-19-29)20-21-30-22-23-31-26-14-8-3-9-15-26;3-1(4)2(5)6/h1-15,27H,16-23H2;(H,3,4)(H,5,6)
InChIKeyABSLQDXAASBDEB-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.64
Rot. Bonds10

About 1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid

1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid (PubChem CID 2924013) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is 1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid
PubChem CID2924013
Molecular FormulaC29H34N2O6
Molecular Weight506.60 g/mol
Exact Mass506.24
IUPAC Name1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc(OCCOCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N2O2.C2H2O4/c1-4-10-24(11-5-1)27(25-12-6-2-7-13-25)29-18-16-28(17-19-29)20-21-30-22-23-31-26-14-8-3-9-15-26;3-1(4)2(5)6/h1-15,27H,16-23H2;(H,3,4)(H,5,6)
InChIKeyABSLQDXAASBDEB-UHFFFAOYSA-N
XLogP3.64
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid?
The IUPAC name of 1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid (CID 2924013) is 1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid?
The canonical SMILES for 1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid is O=C(O)C(=O)O.c1ccc(OCCOCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid?
The InChIKey is ABSLQDXAASBDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2.C2H2O4/c1-4-10-24(11-5-1)27(25-12-6-2-7-13-25)29-18-16-28(17-19-29)20-21-30-22-23-31-26-14-8-3-9-15-26;3-1(4)2(5)6/h1-15,27H,16-23H2;(H,3,4)(H,5,6).
What are the key properties of 1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid?
1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid has a molecular weight of 506.60 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid is sourced from PubChem (CID 2924013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).