N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C23H36IN5O2 — CID 111594667

About N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111594667) has the molecular formula C23H36IN5O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111594667
• Molecular Formula: C23H36IN5O2
• Molecular Weight: 541.48 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCc1ncc(C(C)(C)C)o1.I
• InChI: InChI=1S/C23H35N5O2.HI/c1-7-16(3)28-21(29)18-11-9-10-17(12-18)13-26-22(24-8-2)27-15-20-25-14-19(30-20)23(4,5)6;/h9-12,14,16H,7-8,13,15H2,1-6H3,(H,28,29)(H2,24,26,27);1H
• InChIKey: KUGIXSLJSJHGGH-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 91.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111594667) is N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCc1ncc(C(C)(C)C)o1.I.

What is the InChIKey of N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

The InChIKey is KUGIXSLJSJHGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2.HI/c1-7-16(3)28-21(29)18-11-9-10-17(12-18)13-26-22(24-8-2)27-15-20-25-14-19(30-20)23(4,5)6;/h9-12,14,16H,7-8,13,15H2,1-6H3,(H,28,29)(H2,24,26,27);1H.

What are the key properties of N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 541.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111594667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).