N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid

C28H36NO7P — CID 70406661

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid (PubChem CID 70406661) has the molecular formula C28H36NO7P and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid
• PubChem CID: 70406661
• Molecular Formula: C28H36NO7P
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.22
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid
• SMILES: COc1ccc(CCN(C)CCCC2(c3ccccc3)COc3ccccc32)cc1OC.O=P(O)(O)O
• InChI: InChI=1S/C28H33NO3.H3O4P/c1-29(19-16-22-14-15-26(30-2)27(20-22)31-3)18-9-17-28(23-10-5-4-6-11-23)21-32-25-13-8-7-12-24(25)28;1-5(2,3)4/h4-8,10-15,20H,9,16-19,21H2,1-3H3;(H3,1,2,3,4)
• InChIKey: YESXZQCQFGIRGD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 108.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid (CID 70406661) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid is COc1ccc(CCN(C)CCCC2(c3ccccc3)COc3ccccc32)cc1OC.O=P(O)(O)O.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid?

The InChIKey is YESXZQCQFGIRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3.H3O4P/c1-29(19-16-22-14-15-26(30-2)27(20-22)31-3)18-9-17-28(23-10-5-4-6-11-23)21-32-25-13-8-7-12-24(25)28;1-5(2,3)4/h4-8,10-15,20H,9,16-19,21H2,1-3H3;(H3,1,2,3,4).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid has a molecular weight of 529.57 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(3-phenyl-2H-1-benzofuran-3-yl)propan-1-amine;phosphoric acid is sourced from PubChem (CID 70406661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).