(4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid

C20H23N3O6 — CID 2871598

IUPAC(4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
SMILESCOc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H21N3O2.C2H2O4/c1-23-17-7-5-15(6-8-17)18(22)21-12-10-20(11-13-21)14-16-4-2-3-9-19-16;3-1(4)2(5)6/h2-9H,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeySZOKGKPEYDDFDV-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.20
Rot. Bonds4

About (4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid

(4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid (PubChem CID 2871598) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
PubChem CID2871598
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name(4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
SMILESCOc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H21N3O2.C2H2O4/c1-23-17-7-5-15(6-8-17)18(22)21-12-10-20(11-13-21)14-16-4-2-3-9-19-16;3-1(4)2(5)6/h2-9H,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeySZOKGKPEYDDFDV-UHFFFAOYSA-N
XLogP1.20
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.20
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 (4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid (CID 2871598) is (4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid is COc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of (4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
The InChIKey is SZOKGKPEYDDFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.C2H2O4/c1-23-17-7-5-15(6-8-17)18(22)21-12-10-20(11-13-21)14-16-4-2-3-9-19-16;3-1(4)2(5)6/h2-9H,10-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
(4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid has a molecular weight of 401.42 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 2871598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).