1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid

C27H30ClN3O5 — CID 18986858

IUPAC1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid
SMILESClc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ccccn3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C25H28ClN3O.C2H2O4/c26-23-9-10-24(30-19-12-21-6-2-1-3-7-21)22(20-23)11-14-28-15-17-29(18-16-28)25-8-4-5-13-27-25;3-1(4)2(5)6/h1-10,13,20H,11-12,14-19H2;(H,3,4)(H,5,6)
InChIKeyMAIMGXZJGPLZBX-UHFFFAOYSA-N
MW512.01 g/mol
LogP3.88
Rot. Bonds8

About 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid

1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid (PubChem CID 18986858) has the molecular formula C27H30ClN3O5 and a molecular weight of 512.01 g/mol. Its IUPAC name is 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid
PubChem CID18986858
Molecular FormulaC27H30ClN3O5
Molecular Weight512.01 g/mol
Exact Mass511.19
IUPAC Name1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid
SMILESClc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ccccn3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C25H28ClN3O.C2H2O4/c26-23-9-10-24(30-19-12-21-6-2-1-3-7-21)22(20-23)11-14-28-15-17-29(18-16-28)25-8-4-5-13-27-25;3-1(4)2(5)6/h1-10,13,20H,11-12,14-19H2;(H,3,4)(H,5,6)
InChIKeyMAIMGXZJGPLZBX-UHFFFAOYSA-N
XLogP3.88
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The IUPAC name of 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid (CID 18986858) is 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid.
What is the SMILES notation for 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The canonical SMILES for 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid is Clc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ccccn3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The InChIKey is MAIMGXZJGPLZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O.C2H2O4/c26-23-9-10-24(30-19-12-21-6-2-1-3-7-21)22(20-23)11-14-28-15-17-29(18-16-28)25-8-4-5-13-27-25;3-1(4)2(5)6/h1-10,13,20H,11-12,14-19H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid?
1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid has a molecular weight of 512.01 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid is sourced from PubChem (CID 18986858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).