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

C28H33N3O6 — CID 18986870

IUPAC1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid
SMILESCOc1cccc(CCN2CCN(c3ccccn3)CC2)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C26H31N3O2.C2H2O4/c1-30-24-11-7-10-23(26(24)31-21-14-22-8-3-2-4-9-22)13-16-28-17-19-29(20-18-28)25-12-5-6-15-27-25;3-1(4)2(5)6/h2-12,15H,13-14,16-21H2,1H3;(H,3,4)(H,5,6)
InChIKeyDQXBDVRJYPBDMV-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.23
Rot. Bonds9

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

1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid (PubChem CID 18986870) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid
PubChem CID18986870
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid
SMILESCOc1cccc(CCN2CCN(c3ccccn3)CC2)c1OCCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C26H31N3O2.C2H2O4/c1-30-24-11-7-10-23(26(24)31-21-14-22-8-3-2-4-9-22)13-16-28-17-19-29(20-18-28)25-12-5-6-15-27-25;3-1(4)2(5)6/h2-12,15H,13-14,16-21H2,1H3;(H,3,4)(H,5,6)
InChIKeyDQXBDVRJYPBDMV-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(Benzyloxy)benzyl]-4-(2-pyridinyl)piperazine
CID 1378308
1-[3-[5-Chloro-2-(2-phenylethoxy)phenyl]propyl]-4-pyridin-2-ylpiperazine;oxalic acid
CID 18986857
1-[2-[5-Chloro-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid
CID 18986858
1-[2-[4-Methoxy-3-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid
CID 18986912
1-[3-(Benzyloxy)-4-methoxybenzyl]-4-(2-pyridinyl)piperazine
CID 1376354
1-[(4-Phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 1377542
1-Naphthalen-1-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 6603262
(Z)-but-2-enedioic acid;4-phenylmethoxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-amine
CID 44537347
(E)-1-(4-benzylpiperidin-1-yl)-3-[3-methoxy-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexoxy]phenyl]prop-2-en-1-one
CID 137637951
2-[3-[2-[(5,6-Diphenylpyrazin-2-yl)-methylamino]ethyl]phenoxy]acetic acid
CID 18452637
2-[3-[[(5,6-Diphenylpyrazin-2-yl)-methylamino]methyl]phenoxy]acetic acid
CID 18452638
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol
CID 90335102

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The IUPAC name of 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid (CID 18986870) is 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid.
What is the SMILES notation for 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The canonical SMILES for 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid is COc1cccc(CCN2CCN(c3ccccn3)CC2)c1OCCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The InChIKey is DQXBDVRJYPBDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2.C2H2O4/c1-30-24-11-7-10-23(26(24)31-21-14-22-8-3-2-4-9-22)13-16-28-17-19-29(20-18-28)25-12-5-6-15-27-25;3-1(4)2(5)6/h2-12,15H,13-14,16-21H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid?
1-[2-[3-methoxy-2-(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-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]-4-pyridin-2-ylpiperazine;oxalic acid is sourced from PubChem (CID 18986870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).