2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide

C23H31F3IN5O — CID 111711684

About 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide

2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide (PubChem CID 111711684) has the molecular formula C23H31F3IN5O and a molecular weight of 577.43 g/mol. Its IUPAC name is 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
• PubChem CID: 111711684
• Molecular Formula: C23H31F3IN5O
• Molecular Weight: 577.43 g/mol
• Exact Mass: 577.15
• IUPAC Name: 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCC(C)c1cccc(C(F)(F)F)c1)NCc1cccnc1N1CCOCC1.I
• InChI: InChI=1S/C23H30F3N5O.HI/c1-17(18-5-3-7-20(15-18)23(24,25)26)8-10-29-22(27-2)30-16-19-6-4-9-28-21(19)31-11-13-32-14-12-31;/h3-7,9,15,17H,8,10-14,16H2,1-2H3,(H2,27,29,30);1H
• InChIKey: KQZNKUJDKCVKCN-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.43
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide (CID 111711684) is 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide is C/N=C(/NCCC(C)c1cccc(C(F)(F)F)c1)NCc1cccnc1N1CCOCC1.I.

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

The InChIKey is KQZNKUJDKCVKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O.HI/c1-17(18-5-3-7-20(15-18)23(24,25)26)8-10-29-22(27-2)30-16-19-6-4-9-28-21(19)31-11-13-32-14-12-31;/h3-7,9,15,17H,8,10-14,16H2,1-2H3,(H2,27,29,30);1H.

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

2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide has a molecular weight of 577.43 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide is sourced from PubChem (CID 111711684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).