5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane

C33H46N2O3 — CID 178174497

About 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane

5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane (PubChem CID 178174497) has the molecular formula C33H46N2O3 and a molecular weight of 518.74 g/mol. Its IUPAC name is 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane.

Molecular Properties

• Compound Name: 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane
• PubChem CID: 178174497
• Molecular Formula: C33H46N2O3
• Molecular Weight: 518.74 g/mol
• Exact Mass: 518.35
• IUPAC Name: 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane
• SMILES: CCCCCC.Cc1ccc(OC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CC(C)C)o2)c1
• InChI: InChI=1S/C27H32N2O3.C6H14/c1-17(2)12-22-10-11-26(32-22)21-7-5-6-20(13-21)19(4)29-27(30)25-14-23(9-8-18(25)3)31-24-15-28-16-24;1-3-5-6-4-2/h5-11,13-14,17,19,24,28H,12,15-16H2,1-4H3,(H,29,30);3-6H2,1-2H3
• InChIKey: GXMOASDLPQYNNQ-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 63.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane?

The IUPAC name of 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane (CID 178174497) is 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane.

What is the SMILES notation for 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane?

The canonical SMILES for 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane is CCCCCC.Cc1ccc(OC2CNC2)cc1C(=O)NC(C)c1cccc(-c2ccc(CC(C)C)o2)c1.

What is the InChIKey of 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane?

The InChIKey is GXMOASDLPQYNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3.C6H14/c1-17(2)12-22-10-11-26(32-22)21-7-5-6-20(13-21)19(4)29-27(30)25-14-23(9-8-18(25)3)31-24-15-28-16-24;1-3-5-6-4-2/h5-11,13-14,17,19,24,28H,12,15-16H2,1-4H3,(H,29,30);3-6H2,1-2H3.

What are the key properties of 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane?

5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane has a molecular weight of 518.74 g/mol, XLogP of 7.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-(2-methylpropyl)furan-2-yl]phenyl]ethyl]benzamide;hexane is sourced from PubChem (CID 178174497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).