4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C23H33IN4O3 — CID 109491402

About 4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 109491402) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
• PubChem CID: 109491402
• Molecular Formula: C23H33IN4O3
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.16
• IUPAC Name: 4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC(O)c1cccc(OC(C)C)c1.I
• InChI: InChI=1S/C23H32N4O3.HI/c1-5-25-23(26-14-17-9-11-18(12-10-17)22(29)24-4)27-15-21(28)19-7-6-8-20(13-19)30-16(2)3;/h6-13,16,21,28H,5,14-15H2,1-4H3,(H,24,29)(H2,25,26,27);1H
• InChIKey: UGAAHNIMZLCLLM-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 94.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
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 4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?

The IUPAC name of 4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 109491402) is 4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

What is the SMILES notation for 4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?

The canonical SMILES for 4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC(O)c1cccc(OC(C)C)c1.I.

What is the InChIKey of 4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?

The InChIKey is UGAAHNIMZLCLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-5-25-23(26-14-17-9-11-18(12-10-17)22(29)24-4)27-15-21(28)19-7-6-8-20(13-19)30-16(2)3;/h6-13,16,21,28H,5,14-15H2,1-4H3,(H,24,29)(H2,25,26,27);1H.

What are the key properties of 4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?

4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 109491402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).