1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid

C28H33N3O6 — CID 18986912

IUPAC1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid
SMILESCOc1ccc(CCN2CCN(c3ccccn3)CC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C26H31N3O2.C2H2O4/c1-30-24-11-10-23(21-25(24)31-20-13-22-7-3-2-4-8-22)12-15-28-16-18-29(19-17-28)26-9-5-6-14-27-26;3-1(4)2(5)6/h2-11,14,21H,12-13,15-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyMDDMOLDBRNDGGE-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.23
Rot. Bonds9

About 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid

1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid (PubChem CID 18986912) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid
PubChem CID18986912
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid
SMILESCOc1ccc(CCN2CCN(c3ccccn3)CC2)cc1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C26H31N3O2.C2H2O4/c1-30-24-11-10-23(21-25(24)31-20-13-22-7-3-2-4-8-22)12-15-28-16-18-29(19-17-28)26-9-5-6-14-27-26;3-1(4)2(5)6/h2-11,14,21H,12-13,15-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyMDDMOLDBRNDGGE-UHFFFAOYSA-N
XLogP3.23
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The IUPAC name of 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid (CID 18986912) is 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid.
What is the SMILES notation for 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The canonical SMILES for 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid is COc1ccc(CCN2CCN(c3ccccn3)CC2)cc1OCCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The InChIKey is MDDMOLDBRNDGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2.C2H2O4/c1-30-24-11-10-23(21-25(24)31-20-13-22-7-3-2-4-8-22)12-15-28-16-18-29(19-17-28)26-9-5-6-14-27-26;3-1(4)2(5)6/h2-11,14,21H,12-13,15-20H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid?
1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid has a molecular weight of 507.59 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid is sourced from PubChem (CID 18986912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).