2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide

C28H32N4O5 — CID 89413088

About 2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide

2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide (PubChem CID 89413088) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
• PubChem CID: 89413088
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
• SMILES: CNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(OC4CCC4)C3)cc2)cc1
• InChI: InChI=1S/C28H32N4O5/c1-29-26(33)25(27(34)30-36)31(2)28(35)22-14-12-20(13-15-22)7-6-19-8-10-21(11-9-19)16-32-17-24(18-32)37-23-4-3-5-23/h8-15,23-25,36H,3-5,16-18H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: PJKFBYBIBMXQKC-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?

The IUPAC name of 2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide (CID 89413088) is 2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide.

What is the SMILES notation for 2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?

The canonical SMILES for 2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide is CNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(OC4CCC4)C3)cc2)cc1.

What is the InChIKey of 2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?

The InChIKey is PJKFBYBIBMXQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-29-26(33)25(27(34)30-36)31(2)28(35)22-14-12-20(13-15-22)7-6-19-8-10-21(11-9-19)16-32-17-24(18-32)37-23-4-3-5-23/h8-15,23-25,36H,3-5,16-18H2,1-2H3,(H,29,33)(H,30,34).

What are the key properties of 2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?

2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide has a molecular weight of 504.59 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide is sourced from PubChem (CID 89413088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).