1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid

C28H32ClN3O5 — CID 18986857

IUPAC1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid
SMILESClc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ccccn3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C26H30ClN3O.C2H2O4/c27-24-11-12-25(31-20-13-22-7-2-1-3-8-22)23(21-24)9-6-15-29-16-18-30(19-17-29)26-10-4-5-14-28-26;3-1(4)2(5)6/h1-5,7-8,10-12,14,21H,6,9,13,15-20H2;(H,3,4)(H,5,6)
InChIKeyOSMAYXRZVUSNEF-UHFFFAOYSA-N
MW526.03 g/mol
LogP4.27
Rot. Bonds9

About 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid

1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid (PubChem CID 18986857) has the molecular formula C28H32ClN3O5 and a molecular weight of 526.03 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid
PubChem CID18986857
Molecular FormulaC28H32ClN3O5
Molecular Weight526.03 g/mol
Exact Mass525.20
IUPAC Name1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid
SMILESClc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ccccn3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C26H30ClN3O.C2H2O4/c27-24-11-12-25(31-20-13-22-7-2-1-3-8-22)23(21-24)9-6-15-29-16-18-30(19-17-29)26-10-4-5-14-28-26;3-1(4)2(5)6/h1-5,7-8,10-12,14,21H,6,9,13,15-20H2;(H,3,4)(H,5,6)
InChIKeyOSMAYXRZVUSNEF-UHFFFAOYSA-N
XLogP4.27
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.03
LogP ≤ 54.27
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-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The IUPAC name of 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid (CID 18986857) is 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid.
What is the SMILES notation for 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The canonical SMILES for 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid is Clc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ccccn3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The InChIKey is OSMAYXRZVUSNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O.C2H2O4/c27-24-11-12-25(31-20-13-22-7-2-1-3-8-22)23(21-24)9-6-15-29-16-18-30(19-17-29)26-10-4-5-14-28-26;3-1(4)2(5)6/h1-5,7-8,10-12,14,21H,6,9,13,15-20H2;(H,3,4)(H,5,6).
What are the key properties of 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid?
1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid has a molecular weight of 526.03 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid is sourced from PubChem (CID 18986857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).