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

C22H35FIN7O — CID 111517084

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCCN1CCOCC1)NCCc1ccccc1F.I
InChIInChI=1S/C22H34FN7O.HI/c1-2-21-28-27-18-30(21)13-11-26-22(24-9-5-12-29-14-16-31-17-15-29)25-10-8-19-6-3-4-7-20(19)23;/h3-4,6-7,18H,2,5,8-17H2,1H3,(H2,24,25,26);1H
InChIKeyQPXBKBFFSIMBRS-UHFFFAOYSA-N
MW559.47 g/mol
LogP2.10
Rot. Bonds11

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111517084) has the molecular formula C22H35FIN7O and a molecular weight of 559.47 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111517084
Molecular FormulaC22H35FIN7O
Molecular Weight559.47 g/mol
Exact Mass559.19
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCCN1CCOCC1)NCCc1ccccc1F.I
InChIInChI=1S/C22H34FN7O.HI/c1-2-21-28-27-18-30(21)13-11-26-22(24-9-5-12-29-14-16-31-17-15-29)25-10-8-19-6-3-4-7-20(19)23;/h3-4,6-7,18H,2,5,8-17H2,1H3,(H2,24,25,26);1H
InChIKeyQPXBKBFFSIMBRS-UHFFFAOYSA-N
XLogP2.10
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 52.10
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-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111516924
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-[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
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111512650
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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518175
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518169
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511876
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971842
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111362299
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-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111513761

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 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) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\CCCN1CCOCC1)NCCc1ccccc1F.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is QPXBKBFFSIMBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN7O.HI/c1-2-21-28-27-18-30(21)13-11-26-22(24-9-5-12-29-14-16-31-17-15-29)25-10-8-19-6-3-4-7-20(19)23;/h3-4,6-7,18H,2,5,8-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 559.47 g/mol, XLogP of 2.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111517084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).