[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid

C28H37N3O7 — CID 2903661

About [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid

[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid (PubChem CID 2903661) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

• Compound Name: [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
• PubChem CID: 2903661
• Molecular Formula: C28H37N3O7
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.26
• IUPAC Name: [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
• SMILES: CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cccc(OC)c3)CC2)CC1.O=C(O)C(=O)O
• InChI: InChI=1S/C26H35N3O3.C2H2O4/c1-3-32-25-10-5-4-9-24(25)28-15-17-29(18-16-28)26(30)22-11-13-27(14-12-22)20-21-7-6-8-23(19-21)31-2;3-1(4)2(5)6/h4-10,19,22H,3,11-18,20H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: SCOGDRDULYAMIS-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 119.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?

The IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid (CID 2903661) is [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid.

What is the SMILES notation for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?

The canonical SMILES for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid is CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cccc(OC)c3)CC2)CC1.O=C(O)C(=O)O.

What is the InChIKey of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?

The InChIKey is SCOGDRDULYAMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3.C2H2O4/c1-3-32-25-10-5-4-9-24(25)28-15-17-29(18-16-28)26(30)22-11-13-27(14-12-22)20-21-7-6-8-23(19-21)31-2;3-1(4)2(5)6/h4-10,19,22H,3,11-18,20H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?

[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid has a molecular weight of 527.62 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 2903661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).