[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid

C31H37N3O5 — CID 2903793

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid (PubChem CID 2903793) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

• Compound Name: [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid
• PubChem CID: 2903793
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid
• SMILES: Cc1cccc(N2CCN(C(=O)C3CCN(Cc4cccc5ccccc45)CC3)CC2)c1C.O=C(O)C(=O)O
• InChI: InChI=1S/C29H35N3O.C2H2O4/c1-22-7-5-12-28(23(22)2)31-17-19-32(20-18-31)29(33)25-13-15-30(16-14-25)21-26-10-6-9-24-8-3-4-11-27(24)26;3-1(4)2(5)6/h3-12,25H,13-21H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: AEMTYKFDIMZHDN-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid?

The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid (CID 2903793) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid.

What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid?

The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid is Cc1cccc(N2CCN(C(=O)C3CCN(Cc4cccc5ccccc45)CC3)CC2)c1C.O=C(O)C(=O)O.

What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid?

The InChIKey is AEMTYKFDIMZHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O.C2H2O4/c1-22-7-5-12-28(23(22)2)31-17-19-32(20-18-31)29(33)25-13-15-30(16-14-25)21-26-10-6-9-24-8-3-4-11-27(24)26;3-1(4)2(5)6/h3-12,25H,13-21H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid?

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid has a molecular weight of 531.65 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 2903793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).