N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide

C21H33F3IN5O — CID 111295258

About N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide

N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111295258) has the molecular formula C21H33F3IN5O and a molecular weight of 555.43 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
• PubChem CID: 111295258
• Molecular Formula: C21H33F3IN5O
• Molecular Weight: 555.43 g/mol
• Exact Mass: 555.17
• IUPAC Name: N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCCN1CCCC1C(=O)N(C)C)NCCc1ccc(C(F)(F)F)cc1.I
• InChI: InChI=1S/C21H32F3N5O.HI/c1-25-20(27-13-11-16-7-9-17(10-8-16)21(22,23)24)26-12-5-15-29-14-4-6-18(29)19(30)28(2)3;/h7-10,18H,4-6,11-15H2,1-3H3,(H2,25,26,27);1H
• InChIKey: BXTILSGUKMOBPX-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
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 N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?

The IUPAC name of N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide (CID 111295258) is N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide is C/N=C(\NCCCN1CCCC1C(=O)N(C)C)NCCc1ccc(C(F)(F)F)cc1.I.

What is the InChIKey of N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?

The InChIKey is BXTILSGUKMOBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O.HI/c1-25-20(27-13-11-16-7-9-17(10-8-16)21(22,23)24)26-12-5-15-29-14-4-6-18(29)19(30)28(2)3;/h7-10,18H,4-6,11-15H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?

N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 555.43 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111295258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).