2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol

C28H35NO3 — CID 42839033

About 2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol

2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol (PubChem CID 42839033) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol
• PubChem CID: 42839033
• Molecular Formula: C28H35NO3
• Molecular Weight: 433.59 g/mol
• Exact Mass: 433.26
• IUPAC Name: 2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol
• SMILES: OC(CC1CCC1)(CC1CCC1)c1ccc(CN(Cc2ccccc2)Cc2ccco2)o1
• InChI: InChI=1S/C28H35NO3/c30-28(17-22-9-4-10-22,18-23-11-5-12-23)27-15-14-26(32-27)21-29(20-25-13-6-16-31-25)19-24-7-2-1-3-8-24/h1-3,6-8,13-16,22-23,30H,4-5,9-12,17-21H2
• InChIKey: NYTCBBAZLIYAKR-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.59
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol?

The IUPAC name of 2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol (CID 42839033) is 2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol.

What is the SMILES notation for 2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol?

The canonical SMILES for 2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol is OC(CC1CCC1)(CC1CCC1)c1ccc(CN(Cc2ccccc2)Cc2ccco2)o1.

What is the InChIKey of 2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol?

The InChIKey is NYTCBBAZLIYAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c30-28(17-22-9-4-10-22,18-23-11-5-12-23)27-15-14-26(32-27)21-29(20-25-13-6-16-31-25)19-24-7-2-1-3-8-24/h1-3,6-8,13-16,22-23,30H,4-5,9-12,17-21H2.

What are the key properties of 2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol?

2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol has a molecular weight of 433.59 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[benzyl(furan-2-ylmethyl)amino]methyl]furan-2-yl]-1,3-di(cyclobutyl)propan-2-ol is sourced from PubChem (CID 42839033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).