N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine

C25H33FN2O3 — CID 45221873

About N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine

N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine (PubChem CID 45221873) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
• PubChem CID: 45221873
• Molecular Formula: C25H33FN2O3
• Molecular Weight: 428.55 g/mol
• Exact Mass: 428.25
• IUPAC Name: N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
• SMILES: CCN(Cc1cc(OC)c2c(c1)OCO2)CC1CCCN(CCc2cccc(F)c2)C1
• InChI: InChI=1S/C25H33FN2O3/c1-3-27(17-21-13-23(29-2)25-24(14-21)30-18-31-25)15-20-7-5-10-28(16-20)11-9-19-6-4-8-22(26)12-19/h4,6,8,12-14,20H,3,5,7,9-11,15-18H2,1-2H3
• InChIKey: JKYBSNOPMCAQQC-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.55
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine?

The IUPAC name of N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine (CID 45221873) is N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine.

What is the SMILES notation for N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine?

The canonical SMILES for N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine is CCN(Cc1cc(OC)c2c(c1)OCO2)CC1CCCN(CCc2cccc(F)c2)C1.

What is the InChIKey of N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine?

The InChIKey is JKYBSNOPMCAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3/c1-3-27(17-21-13-23(29-2)25-24(14-21)30-18-31-25)15-20-7-5-10-28(16-20)11-9-19-6-4-8-22(26)12-19/h4,6,8,12-14,20H,3,5,7,9-11,15-18H2,1-2H3.

What are the key properties of N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine?

N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine has a molecular weight of 428.55 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine is sourced from PubChem (CID 45221873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).