1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

C18H27IN6O — CID 111495217

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc(OC)cc1)NCCn1cnnc1CC.I
InChIInChI=1S/C18H26N6O.HI/c1-4-10-19-18(20-11-12-24-14-22-23-17(24)5-2)21-13-15-6-8-16(25-3)9-7-15;/h4,6-9,14H,1,5,10-13H2,2-3H3,(H2,19,20,21);1H
InChIKeyUHHXVMUFZYHZFM-UHFFFAOYSA-N
MW470.36 g/mol
LogP2.39
Rot. Bonds9

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111495217) has the molecular formula C18H27IN6O and a molecular weight of 470.36 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111495217
Molecular FormulaC18H27IN6O
Molecular Weight470.36 g/mol
Exact Mass470.13
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccc(OC)cc1)NCCn1cnnc1CC.I
InChIInChI=1S/C18H26N6O.HI/c1-4-10-19-18(20-11-12-24-14-22-23-17(24)5-2)21-13-15-6-8-16(25-3)9-7-15;/h4,6-9,14H,1,5,10-13H2,2-3H3,(H2,19,20,21);1H
InChIKeyUHHXVMUFZYHZFM-UHFFFAOYSA-N
XLogP2.39
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111512249
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine
CID 111548647
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494697
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-prop-2-enylguanidine
CID 111514508
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111495257
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513413
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 136923523
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111700218
1-benzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111513418
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701636

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 111495217) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1ccc(OC)cc1)NCCn1cnnc1CC.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is UHHXVMUFZYHZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.HI/c1-4-10-19-18(20-11-12-24-14-22-23-17(24)5-2)21-13-15-6-8-16(25-3)9-7-15;/h4,6-9,14H,1,5,10-13H2,2-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 470.36 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111495217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).