2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

C19H29F3IN5O — CID 111915114

About 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (PubChem CID 111915114) has the molecular formula C19H29F3IN5O and a molecular weight of 527.37 g/mol. Its IUPAC name is 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
• PubChem CID: 111915114
• Molecular Formula: C19H29F3IN5O
• Molecular Weight: 527.37 g/mol
• Exact Mass: 527.14
• IUPAC Name: 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)Nc1cccc(CC)c1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C19H28F3N5O.HI/c1-3-14-6-5-7-15(10-14)25-17(28)11-24-18(23-4-2)26-16-8-9-27(12-16)13-19(20,21)22;/h5-7,10,16H,3-4,8-9,11-13H2,1-2H3,(H,25,28)(H2,23,24,26);1H
• InChIKey: KBJPIGZKECKNSU-UHFFFAOYSA-N
• XLogP: 3.00
• 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	527.37
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
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 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?

The IUPAC name of 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (CID 111915114) is 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.

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

The canonical SMILES for 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cccc(CC)c1)NC1CCN(CC(F)(F)F)C1.I.

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

The InChIKey is KBJPIGZKECKNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O.HI/c1-3-14-6-5-7-15(10-14)25-17(28)11-24-18(23-4-2)26-16-8-9-27(12-16)13-19(20,21)22;/h5-7,10,16H,3-4,8-9,11-13H2,1-2H3,(H,25,28)(H2,23,24,26);1H.

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

2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide has a molecular weight of 527.37 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111915114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).