2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid

C27H28ClNO7 — CID 17367942

About 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid

2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid (PubChem CID 17367942) has the molecular formula C27H28ClNO7 and a molecular weight of 513.97 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
• PubChem CID: 17367942
• Molecular Formula: C27H28ClNO7
• Molecular Weight: 513.97 g/mol
• Exact Mass: 513.16
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
• SMILES: CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(Cl)cc2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C25H26ClNO3.C2H2O4/c1-2-28-23-10-5-21(6-11-23)17-27(16-20-3-8-22(26)9-4-20)14-13-19-7-12-24-25(15-19)30-18-29-24;3-1(4)2(5)6/h3-12,15H,2,13-14,16-18H2,1H3;(H,3,4)(H,5,6)
• InChIKey: WJQWNLBQOBABLJ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.97
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid (CID 17367942) is 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid is CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(Cl)cc2)cc1.O=C(O)C(=O)O.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid?

The InChIKey is WJQWNLBQOBABLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3.C2H2O4/c1-2-28-23-10-5-21(6-11-23)17-27(16-20-3-8-22(26)9-4-20)14-13-19-7-12-24-25(15-19)30-18-29-24;3-1(4)2(5)6/h3-12,15H,2,13-14,16-18H2,1H3;(H,3,4)(H,5,6).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid?

2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid has a molecular weight of 513.97 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 17367942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).