1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C22H34F2IN7O — CID 111516006

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCCN1CCOCC1)NC(C)c1ccc(F)c(F)c1.I
InChIInChI=1S/C22H33F2N7O.HI/c1-3-21-29-27-16-31(21)10-8-26-22(25-7-4-9-30-11-13-32-14-12-30)28-17(2)18-5-6-19(23)20(24)15-18;/h5-6,15-17H,3-4,7-14H2,1-2H3,(H2,25,26,28);1H
InChIKeyBZOLVSOHLPSMKZ-UHFFFAOYSA-N
MW577.46 g/mol
LogP2.76
Rot. Bonds10

About 1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111516006) has the molecular formula C22H34F2IN7O and a molecular weight of 577.46 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111516006
Molecular FormulaC22H34F2IN7O
Molecular Weight577.46 g/mol
Exact Mass577.18
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCCN1CCOCC1)NC(C)c1ccc(F)c(F)c1.I
InChIInChI=1S/C22H33F2N7O.HI/c1-3-21-29-27-16-31(21)10-8-26-22(25-7-4-9-30-11-13-32-14-12-30)28-17(2)18-5-6-19(23)20(24)15-18;/h5-6,15-17H,3-4,7-14H2,1-2H3,(H2,25,26,28);1H
InChIKeyBZOLVSOHLPSMKZ-UHFFFAOYSA-N
XLogP2.76
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutan-2-yl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111509856
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111517084
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111516924
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111515730
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111514122
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515731
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511876
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-hydroxy-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111515592
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[1-(oxolan-2-yl)ethyl]guanidine
CID 111518861
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
CID 111518055

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111516006) is 1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\CCCN1CCOCC1)NC(C)c1ccc(F)c(F)c1.I.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is BZOLVSOHLPSMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N7O.HI/c1-3-21-29-27-16-31(21)10-8-26-22(25-7-4-9-30-11-13-32-14-12-30)28-17(2)18-5-6-19(23)20(24)15-18;/h5-6,15-17H,3-4,7-14H2,1-2H3,(H2,25,26,28);1H.
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 577.46 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111516006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).