N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C25H36IN5O2 — CID 111892130

About N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111892130) has the molecular formula C25H36IN5O2 and a molecular weight of 565.50 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111892130
• Molecular Formula: C25H36IN5O2
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.19
• IUPAC Name: N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCc1ccc(C(C)(C)C)cc1.I
• InChI: InChI=1S/C25H35N5O2.HI/c1-5-27-24(28-15-14-18-8-12-21(13-9-18)25(2,3)4)30-16-19-6-10-20(11-7-19)23(32)29-17-22(26)31;/h6-13H,5,14-17H2,1-4H3,(H2,26,31)(H,29,32)(H2,27,28,30);1H
• InChIKey: RRIBLBYXIBRXAW-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

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-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111892130) is N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCc1ccc(C(C)(C)C)cc1.I.

What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

The InChIKey is RRIBLBYXIBRXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2.HI/c1-5-27-24(28-15-14-18-8-12-21(13-9-18)25(2,3)4)30-16-19-6-10-20(11-7-19)23(32)29-17-22(26)31;/h6-13H,5,14-17H2,1-4H3,(H2,26,31)(H,29,32)(H2,27,28,30);1H.

What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?

N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111892130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).