N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide

C20H31F3IN5O — CID 111260910

About N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide

N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (PubChem CID 111260910) has the molecular formula C20H31F3IN5O and a molecular weight of 541.40 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
• PubChem CID: 111260910
• Molecular Formula: C20H31F3IN5O
• Molecular Weight: 541.40 g/mol
• Exact Mass: 541.15
• IUPAC Name: N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN1CC)NCCNC(=O)c1ccc(C(F)(F)F)cc1.I
• InChI: InChI=1S/C20H30F3N5O.HI/c1-3-24-19(27-14-17-6-5-13-28(17)4-2)26-12-11-25-18(29)15-7-9-16(10-8-15)20(21,22)23;/h7-10,17H,3-6,11-14H2,1-2H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: SLRBPNQBWLIOGO-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.40
LogP ≤ 5	3.09
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 N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (CID 111260910) is N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is CCN/C(=N\CC1CCCN1CC)NCCNC(=O)c1ccc(C(F)(F)F)cc1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?

The InChIKey is SLRBPNQBWLIOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O.HI/c1-3-24-19(27-14-17-6-5-13-28(17)4-2)26-12-11-25-18(29)15-7-9-16(10-8-15)20(21,22)23;/h7-10,17H,3-6,11-14H2,1-2H3,(H,25,29)(H2,24,26,27);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?

N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide has a molecular weight of 541.40 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is sourced from PubChem (CID 111260910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).