3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol

C23H27NO5 — CID 42838421

About 3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol

3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol (PubChem CID 42838421) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol.

Molecular Properties

• Compound Name: 3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol
• PubChem CID: 42838421
• Molecular Formula: C23H27NO5
• Molecular Weight: 397.47 g/mol
• Exact Mass: 397.19
• IUPAC Name: 3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol
• SMILES: CCC(O)(CC)c1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2ccco2)o1
• InChI: InChI=1S/C23H27NO5/c1-3-23(25,4-2)22-10-8-19(29-22)15-24(14-18-6-5-11-26-18)13-17-7-9-20-21(12-17)28-16-27-20/h5-12,25H,3-4,13-16H2,1-2H3
• InChIKey: JNARRLMQEIAQAB-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 68.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.47
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol?

The IUPAC name of 3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol (CID 42838421) is 3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol.

What is the SMILES notation for 3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol?

The canonical SMILES for 3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol is CCC(O)(CC)c1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2ccco2)o1.

What is the InChIKey of 3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol?

The InChIKey is JNARRLMQEIAQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-3-23(25,4-2)22-10-8-19(29-22)15-24(14-18-6-5-11-26-18)13-17-7-9-20-21(12-17)28-16-27-20/h5-12,25H,3-4,13-16H2,1-2H3.

What are the key properties of 3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol?

3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol has a molecular weight of 397.47 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]pentan-3-ol is sourced from PubChem (CID 42838421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).