3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide

C22H34FIN6O2 — CID 110021149

IUPAC3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CC1CCCCO1)N(C)Cc1ccc(OC)c(F)c1.I
InChIInChI=1S/C22H33FN6O2.HI/c1-4-21-27-26-16-29(21)11-10-24-22(25-14-18-7-5-6-12-31-18)28(2)15-17-8-9-20(30-3)19(23)13-17;/h8-9,13,16,18H,4-7,10-12,14-15H2,1-3H3,(H,24,25);1H
InChIKeyUKVRXBLLQYFWCS-UHFFFAOYSA-N
MW560.46 g/mol
LogP3.25
Rot. Bonds9

About 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide

3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110021149) has the molecular formula C22H34FIN6O2 and a molecular weight of 560.46 g/mol. Its IUPAC name is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide
PubChem CID110021149
Molecular FormulaC22H34FIN6O2
Molecular Weight560.46 g/mol
Exact Mass560.18
IUPAC Name3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CC1CCCCO1)N(C)Cc1ccc(OC)c(F)c1.I
InChIInChI=1S/C22H33FN6O2.HI/c1-4-21-27-26-16-29(21)11-10-24-22(25-14-18-7-5-6-12-31-18)28(2)15-17-8-9-20(30-3)19(23)13-17;/h8-9,13,16,18H,4-7,10-12,14-15H2,1-3H3,(H,24,25);1H
InChIKeyUKVRXBLLQYFWCS-UHFFFAOYSA-N
XLogP3.25
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N,N-diethyl-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 110020636
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
CID 136923687
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111465829
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111514289
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110020531
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110020545
2-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111514285
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111698723
1,2-dibenzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111492611
2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111514780
1-[(4-ethylphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111514222
1-[1-(2-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110020991

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 110021149) is 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\CC1CCCCO1)N(C)Cc1ccc(OC)c(F)c1.I.
What is the InChIKey of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is UKVRXBLLQYFWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN6O2.HI/c1-4-21-27-26-16-29(21)11-10-24-22(25-14-18-7-5-6-12-31-18)28(2)15-17-8-9-20(30-3)19(23)13-17;/h8-9,13,16,18H,4-7,10-12,14-15H2,1-3H3,(H,24,25);1H.
What are the key properties of 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide?
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 560.46 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110021149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).