N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane

C31H43FN2O4 — CID 177320532

About N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane

N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane (PubChem CID 177320532) has the molecular formula C31H43FN2O4 and a molecular weight of 526.69 g/mol. Its IUPAC name is N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane.

Molecular Properties

• Compound Name: N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane
• PubChem CID: 177320532
• Molecular Formula: C31H43FN2O4
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.32
• IUPAC Name: N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane
• SMILES: COC(C)(C)C.O=CNCC1CC(COCCNCc2ccc3cc(CCc4ccc(F)cc4)oc3c2)C1
• InChI: InChI=1S/C26H31FN2O3.C5H12O/c27-24-6-2-19(3-7-24)4-8-25-14-23-5-1-20(13-26(23)32-25)15-28-9-10-31-17-22-11-21(12-22)16-29-18-30;1-5(2,3)6-4/h1-3,5-7,13-14,18,21-22,28H,4,8-12,15-17H2,(H,29,30);1-4H3
• InChIKey: SIKGZBNYWGGTEG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 72.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane?

The IUPAC name of N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane (CID 177320532) is N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane.

What is the SMILES notation for N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane?

The canonical SMILES for N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane is COC(C)(C)C.O=CNCC1CC(COCCNCc2ccc3cc(CCc4ccc(F)cc4)oc3c2)C1.

What is the InChIKey of N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane?

The InChIKey is SIKGZBNYWGGTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3.C5H12O/c27-24-6-2-19(3-7-24)4-8-25-14-23-5-1-20(13-26(23)32-25)15-28-9-10-31-17-22-11-21(12-22)16-29-18-30;1-5(2,3)6-4/h1-3,5-7,13-14,18,21-22,28H,4,8-12,15-17H2,(H,29,30);1-4H3.

What are the key properties of N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane?

N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane has a molecular weight of 526.69 g/mol, XLogP of 5.67, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane is sourced from PubChem (CID 177320532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).