N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide

C21H33F3IN5O — CID 109378413

About N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide (PubChem CID 109378413) has the molecular formula C21H33F3IN5O and a molecular weight of 555.43 g/mol. Its IUPAC name is N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide
• PubChem CID: 109378413
• Molecular Formula: C21H33F3IN5O
• Molecular Weight: 555.43 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide
• SMILES: CCN/C(=N\CCC(=O)N(C)Cc1ccccc1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C21H32F3N5O.HI/c1-4-25-20(29-14-12-28(13-15-29)17(2)21(22,23)24)26-11-10-19(30)27(3)16-18-8-6-5-7-9-18;/h5-9,17H,4,10-16H2,1-3H3,(H,25,26);1H
• InChIKey: PIGVMRFSZHXZCU-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	3.19
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 N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide?

The IUPAC name of N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide (CID 109378413) is N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide.

What is the SMILES notation for N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide?

The canonical SMILES for N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)N(C)Cc1ccccc1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide?

The InChIKey is PIGVMRFSZHXZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O.HI/c1-4-25-20(29-14-12-28(13-15-29)17(2)21(22,23)24)26-11-10-19(30)27(3)16-18-8-6-5-7-9-18;/h5-9,17H,4,10-16H2,1-3H3,(H,25,26);1H.

What are the key properties of N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide?

N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 555.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 109378413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).