2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

C19H32F3IN6O — CID 111369580

About 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111369580) has the molecular formula C19H32F3IN6O and a molecular weight of 544.40 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111369580
• Molecular Formula: C19H32F3IN6O
• Molecular Weight: 544.40 g/mol
• Exact Mass: 544.16
• IUPAC Name: 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCNc1ncccc1C(F)(F)F)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C19H31F3N6O.HI/c1-14(2)12-28-9-10-29-15(13-28)11-27-18(23-3)26-8-7-25-17-16(19(20,21)22)5-4-6-24-17;/h4-6,14-15H,7-13H2,1-3H3,(H,24,25)(H2,23,26,27);1H
• InChIKey: SPFQXPIDFATJLL-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 73.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.40
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (CID 111369580) is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is C/N=C(/NCCNc1ncccc1C(F)(F)F)NCC1CN(CC(C)C)CCO1.I.

What is the InChIKey of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?

The InChIKey is SPFQXPIDFATJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N6O.HI/c1-14(2)12-28-9-10-29-15(13-28)11-27-18(23-3)26-8-7-25-17-16(19(20,21)22)5-4-6-24-17;/h4-6,14-15H,7-13H2,1-3H3,(H,24,25)(H2,23,26,27);1H.

What are the key properties of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 544.40 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111369580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).