N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine

C28H32FNO4 — CID 127051482

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine (PubChem CID 127051482) has the molecular formula C28H32FNO4 and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine
• PubChem CID: 127051482
• Molecular Formula: C28H32FNO4
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.23
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine
• SMILES: COc1ccc(CCN(CCCc2ccc(F)cc2)CCc2ccc3c(c2)OCO3)cc1OC
• InChI: InChI=1S/C28H32FNO4/c1-31-25-11-7-22(18-27(25)32-2)13-16-30(15-3-4-21-5-9-24(29)10-6-21)17-14-23-8-12-26-28(19-23)34-20-33-26/h5-12,18-19H,3-4,13-17,20H2,1-2H3
• InChIKey: BUPWRVZPJSKPGV-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine (CID 127051482) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine is COc1ccc(CCN(CCCc2ccc(F)cc2)CCc2ccc3c(c2)OCO3)cc1OC.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine?

The InChIKey is BUPWRVZPJSKPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO4/c1-31-25-11-7-22(18-27(25)32-2)13-16-30(15-3-4-21-5-9-24(29)10-6-21)17-14-23-8-12-26-28(19-23)34-20-33-26/h5-12,18-19H,3-4,13-17,20H2,1-2H3.

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine?

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine has a molecular weight of 465.57 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine is sourced from PubChem (CID 127051482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).