1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine

C30H35FN2O3 — CID 42867967

About 1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine

1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine (PubChem CID 42867967) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine
• PubChem CID: 42867967
• Molecular Formula: C30H35FN2O3
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.26
• IUPAC Name: 1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine
• SMILES: Cc1cc(OC(CCN2CCN(c3ccc(F)cc3)CC2)c2ccc3c(c2)OCO3)cc(C(C)C)c1
• InChI: InChI=1S/C30H35FN2O3/c1-21(2)24-16-22(3)17-27(18-24)36-28(23-4-9-29-30(19-23)35-20-34-29)10-11-32-12-14-33(15-13-32)26-7-5-25(31)6-8-26/h4-9,16-19,21,28H,10-15,20H2,1-3H3
• InChIKey: WCFCAIDIPGDYSC-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine?

The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine (CID 42867967) is 1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine.

What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine?

The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine is Cc1cc(OC(CCN2CCN(c3ccc(F)cc3)CC2)c2ccc3c(c2)OCO3)cc(C(C)C)c1.

What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine?

The InChIKey is WCFCAIDIPGDYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-21(2)24-16-22(3)17-27(18-24)36-28(23-4-9-29-30(19-23)35-20-34-29)10-11-32-12-14-33(15-13-32)26-7-5-25(31)6-8-26/h4-9,16-19,21,28H,10-15,20H2,1-3H3.

What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine?

1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 490.62 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzodioxol-5-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 42867967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).