4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C20H31F3IN5O — CID 109376832

About 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 109376832) has the molecular formula C20H31F3IN5O and a molecular weight of 541.40 g/mol. Its IUPAC name is 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
• PubChem CID: 109376832
• Molecular Formula: C20H31F3IN5O
• Molecular Weight: 541.40 g/mol
• Exact Mass: 541.15
• IUPAC Name: 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C20H30F3N5O.HI/c1-5-24-19(28-12-10-27(11-13-28)15(2)20(21,22)23)25-14-16-6-8-17(9-7-16)18(29)26(3)4;/h6-9,15H,5,10-14H2,1-4H3,(H,24,25);1H
• InChIKey: DEMIPEHKKLUFLN-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.40
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
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 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The IUPAC name of 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 109376832) is 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

What is the SMILES notation for 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The canonical SMILES for 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The InChIKey is DEMIPEHKKLUFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O.HI/c1-5-24-19(28-12-10-27(11-13-28)15(2)20(21,22)23)25-14-16-6-8-17(9-7-16)18(29)26(3)4;/h6-9,15H,5,10-14H2,1-4H3,(H,24,25);1H.

What are the key properties of 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 541.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 109376832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).