[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid

C27H35N3O7 — CID 2903657

About [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid

[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid (PubChem CID 2903657) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

• Compound Name: [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
• PubChem CID: 2903657
• Molecular Formula: C27H35N3O7
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.25
• IUPAC Name: [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
• SMILES: CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccccc3O)CC2)CC1.O=C(O)C(=O)O
• InChI: InChI=1S/C25H33N3O3.C2H2O4/c1-2-31-24-10-6-4-8-22(24)27-15-17-28(18-16-27)25(30)20-11-13-26(14-12-20)19-21-7-3-5-9-23(21)29;3-1(4)2(5)6/h3-10,20,29H,2,11-19H2,1H3;(H,3,4)(H,5,6)
• InChIKey: ZIVZGJKEQAJRPH-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 130.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?

The IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid (CID 2903657) is [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid.

What is the SMILES notation for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?

The canonical SMILES for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid is CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccccc3O)CC2)CC1.O=C(O)C(=O)O.

What is the InChIKey of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?

The InChIKey is ZIVZGJKEQAJRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3.C2H2O4/c1-2-31-24-10-6-4-8-22(24)27-15-17-28(18-16-27)25(30)20-11-13-26(14-12-20)19-21-7-3-5-9-23(21)29;3-1(4)2(5)6/h3-10,20,29H,2,11-19H2,1H3;(H,3,4)(H,5,6).

What are the key properties of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?

[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid has a molecular weight of 513.59 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 2903657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).