3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide

C28H30FN3O5 — CID 42865141

About 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide

3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 42865141) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 42865141
• Molecular Formula: C28H30FN3O5
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.22
• IUPAC Name: 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide
• SMILES: O=C(NCc1ccncc1)C(CN(Cc1ccc2c(c1)OCO2)CC1CCCO1)Oc1cccc(F)c1
• InChI: InChI=1S/C28H30FN3O5/c29-22-3-1-4-23(14-22)37-27(28(33)31-15-20-8-10-30-11-9-20)18-32(17-24-5-2-12-34-24)16-21-6-7-25-26(13-21)36-19-35-25/h1,3-4,6-11,13-14,24,27H,2,5,12,15-19H2,(H,31,33)
• InChIKey: IQWLODIXQSMAGR-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide?

The IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide (CID 42865141) is 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide.

What is the SMILES notation for 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide?

The canonical SMILES for 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide is O=C(NCc1ccncc1)C(CN(Cc1ccc2c(c1)OCO2)CC1CCCO1)Oc1cccc(F)c1.

What is the InChIKey of 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide?

The InChIKey is IQWLODIXQSMAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O5/c29-22-3-1-4-23(14-22)37-27(28(33)31-15-20-8-10-30-11-9-20)18-32(17-24-5-2-12-34-24)16-21-6-7-25-26(13-21)36-19-35-25/h1,3-4,6-11,13-14,24,27H,2,5,12,15-19H2,(H,31,33).

What are the key properties of 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide?

3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 507.56 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]-2-(3-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 42865141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).