ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide

C18H33F3IN5O2 — CID 109377690

About ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide

ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide (PubChem CID 109377690) has the molecular formula C18H33F3IN5O2 and a molecular weight of 535.39 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 109377690
• Molecular Formula: C18H33F3IN5O2
• Molecular Weight: 535.39 g/mol
• Exact Mass: 535.16
• IUPAC Name: ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CC(NC(=O)OCC)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C18H32F3N5O2.HI/c1-4-22-16(23-12-15(14-6-7-14)24-17(27)28-5-2)26-10-8-25(9-11-26)13(3)18(19,20)21;/h13-15H,4-12H2,1-3H3,(H,22,23)(H,24,27);1H
• InChIKey: NUKXFUGRXSLZNT-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
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 ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide (CID 109377690) is ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide.

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

The canonical SMILES for ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CC(NC(=O)OCC)C1CC1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is NUKXFUGRXSLZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O2.HI/c1-4-22-16(23-12-15(14-6-7-14)24-17(27)28-5-2)26-10-8-25(9-11-26)13(3)18(19,20)21;/h13-15H,4-12H2,1-3H3,(H,22,23)(H,24,27);1H.

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

ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide has a molecular weight of 535.39 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-cyclopropyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 109377690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).