4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C21H36IN5O2 — CID 111368964

About 4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111368964) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
• PubChem CID: 111368964
• Molecular Formula: C21H36IN5O2
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.19
• IUPAC Name: 4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C21H35N5O2.HI/c1-5-23-21(24-12-17-6-8-18(9-7-17)20(27)22-4)25-13-19-15-26(10-11-28-19)14-16(2)3;/h6-9,16,19H,5,10-15H2,1-4H3,(H,22,27)(H2,23,24,25);1H
• InChIKey: WRALEJODWHFVMM-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	2.08
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 4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?

The IUPAC name of 4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111368964) is 4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

What is the SMILES notation for 4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?

The canonical SMILES for 4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC1CN(CC(C)C)CCO1.I.

What is the InChIKey of 4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?

The InChIKey is WRALEJODWHFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-5-23-21(24-12-17-6-8-18(9-7-17)20(27)22-4)25-13-19-15-26(10-11-28-19)14-16(2)3;/h6-9,16,19H,5,10-15H2,1-4H3,(H,22,27)(H2,23,24,25);1H.

What are the key properties of 4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?

4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111368964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).