1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C21H27F2IN4O2 — CID 111865543

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC(F)F)NCc1ccccc1N1CCOCC1.I
InChIInChI=1S/C21H26F2N4O2.HI/c1-24-21(26-15-17-7-3-5-9-19(17)29-20(22)23)25-14-16-6-2-4-8-18(16)27-10-12-28-13-11-27;/h2-9,20H,10-15H2,1H3,(H2,24,25,26);1H
InChIKeyYSMRUEYCDXVFEH-UHFFFAOYSA-N
MW532.37 g/mol
LogP3.61
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111865543) has the molecular formula C21H27F2IN4O2 and a molecular weight of 532.37 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111865543
Molecular FormulaC21H27F2IN4O2
Molecular Weight532.37 g/mol
Exact Mass532.11
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC(F)F)NCc1ccccc1N1CCOCC1.I
InChIInChI=1S/C21H26F2N4O2.HI/c1-24-21(26-15-17-7-3-5-9-19(17)29-20(22)23)25-14-16-6-2-4-8-18(16)27-10-12-28-13-11-27;/h2-9,20H,10-15H2,1H3,(H2,24,25,26);1H
InChIKeyYSMRUEYCDXVFEH-UHFFFAOYSA-N
XLogP3.61
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.37
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111217759
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111865488
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111266589
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111678690
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004328
2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981042
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111865235
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111948098
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111865217
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179773
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111865077
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111865237

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111865543) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1OC(F)F)NCc1ccccc1N1CCOCC1.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YSMRUEYCDXVFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2.HI/c1-24-21(26-15-17-7-3-5-9-19(17)29-20(22)23)25-14-16-6-2-4-8-18(16)27-10-12-28-13-11-27;/h2-9,20H,10-15H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 532.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111865543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).