4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol

C26H35NO5 — CID 46017576

About 4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol

4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol (PubChem CID 46017576) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol.

Molecular Properties

• Compound Name: 4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol
• PubChem CID: 46017576
• Molecular Formula: C26H35NO5
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.25
• IUPAC Name: 4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol
• SMILES: CCCC(O)(CCC)c1ccc(CN(Cc2ccco2)Cc2cccc(OC)c2OC)o1
• InChI: InChI=1S/C26H35NO5/c1-5-14-26(28,15-6-2)24-13-12-22(32-24)19-27(18-21-10-8-16-31-21)17-20-9-7-11-23(29-3)25(20)30-4/h7-13,16,28H,5-6,14-15,17-19H2,1-4H3
• InChIKey: XDXUXNOKWNQDOX-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 68.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol?

The IUPAC name of 4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol (CID 46017576) is 4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol.

What is the SMILES notation for 4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol?

The canonical SMILES for 4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol is CCCC(O)(CCC)c1ccc(CN(Cc2ccco2)Cc2cccc(OC)c2OC)o1.

What is the InChIKey of 4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol?

The InChIKey is XDXUXNOKWNQDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-5-14-26(28,15-6-2)24-13-12-22(32-24)19-27(18-21-10-8-16-31-21)17-20-9-7-11-23(29-3)25(20)30-4/h7-13,16,28H,5-6,14-15,17-19H2,1-4H3.

What are the key properties of 4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol?

4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol has a molecular weight of 441.57 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]methyl]furan-2-yl]heptan-4-ol is sourced from PubChem (CID 46017576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).