N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C18H28F3IN4O — CID 111494859

About N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111494859) has the molecular formula C18H28F3IN4O and a molecular weight of 500.35 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111494859
• Molecular Formula: C18H28F3IN4O
• Molecular Weight: 500.35 g/mol
• Exact Mass: 500.13
• IUPAC Name: N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: CC(C)CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C.I
• InChI: InChI=1S/C18H27F3N4O.HI/c1-13(2)8-9-22-17(24-12-16(26)25(3)4)23-11-14-6-5-7-15(10-14)18(19,20)21;/h5-7,10,13H,8-9,11-12H2,1-4H3,(H2,22,23,24);1H
• InChIKey: IVRVEDLLDUJZRI-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111494859) is N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is CC(C)CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C.I.

What is the InChIKey of N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The InChIKey is IVRVEDLLDUJZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O.HI/c1-13(2)8-9-22-17(24-12-16(26)25(3)4)23-11-14-6-5-7-15(10-14)18(19,20)21;/h5-7,10,13H,8-9,11-12H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 500.35 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111494859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).