2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide

C18H26ClF3IN5O — CID 111914499

About 2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide

2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide (PubChem CID 111914499) has the molecular formula C18H26ClF3IN5O and a molecular weight of 547.79 g/mol. Its IUPAC name is 2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111914499
• Molecular Formula: C18H26ClF3IN5O
• Molecular Weight: 547.79 g/mol
• Exact Mass: 547.08
• IUPAC Name: 2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\CCNC(=O)c1ccccc1Cl)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C18H25ClF3N5O.HI/c1-2-23-17(26-13-7-10-27(11-13)12-18(20,21)22)25-9-8-24-16(28)14-5-3-4-6-15(14)19;/h3-6,13H,2,7-12H2,1H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: MGEPFFFGTXLFLL-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.79
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide (CID 111914499) is 2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for 2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for 2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccccc1Cl)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide?

The InChIKey is MGEPFFFGTXLFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClF3N5O.HI/c1-2-23-17(26-13-7-10-27(11-13)12-18(20,21)22)25-9-8-24-16(28)14-5-3-4-6-15(14)19;/h3-6,13H,2,7-12H2,1H3,(H,24,28)(H2,23,25,26);1H.

What are the key properties of 2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide?

2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide has a molecular weight of 547.79 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111914499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).