3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

C20H31F3IN5O — CID 111922834

About 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 111922834) has the molecular formula C20H31F3IN5O and a molecular weight of 541.40 g/mol. Its IUPAC name is 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
• PubChem CID: 111922834
• Molecular Formula: C20H31F3IN5O
• Molecular Weight: 541.40 g/mol
• Exact Mass: 541.15
• IUPAC Name: 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
• SMILES: CCN/C(=N\CCC(=O)N(C)C)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.I
• InChI: InChI=1S/C20H30F3N5O.HI/c1-4-24-19(25-11-9-18(29)27(2)3)26-17-10-12-28(14-17)13-15-5-7-16(8-6-15)20(21,22)23;/h5-8,17H,4,9-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: AAPVPMLYJIBBRW-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.40
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
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 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?

The IUPAC name of 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (CID 111922834) is 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.

What is the SMILES notation for 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?

The canonical SMILES for 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)N(C)C)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.I.

What is the InChIKey of 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?

The InChIKey is AAPVPMLYJIBBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O.HI/c1-4-24-19(25-11-9-18(29)27(2)3)26-17-10-12-28(14-17)13-15-5-7-16(8-6-15)20(21,22)23;/h5-8,17H,4,9-14H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?

3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 541.40 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111922834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).