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

C22H29IN6 — CID 136923624

IUPAC2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCn1cnnc1CC)NC(C)c1ccc2ccccc2c1.I
InChIInChI=1S/C22H28N6.HI/c1-4-12-23-22(24-13-14-28-16-25-27-21(28)5-2)26-17(3)19-11-10-18-8-6-7-9-20(18)15-19;/h4,6-11,15-17H,1,5,12-14H2,2-3H3,(H2,23,24,26);1H
InChIKeyGUUZDHRHRYSHLG-UHFFFAOYSA-N
MW504.42 g/mol
LogP4.09
Rot. Bonds8

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

2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136923624) has the molecular formula C22H29IN6 and a molecular weight of 504.42 g/mol. Its IUPAC name is 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID136923624
Molecular FormulaC22H29IN6
Molecular Weight504.42 g/mol
Exact Mass504.15
IUPAC Name2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCn1cnnc1CC)NC(C)c1ccc2ccccc2c1.I
InChIInChI=1S/C22H28N6.HI/c1-4-12-23-22(24-13-14-28-16-25-27-21(28)5-2)26-17(3)19-11-10-18-8-6-7-9-20(18)15-19;/h4,6-11,15-17H,1,5,12-14H2,2-3H3,(H2,23,24,26);1H
InChIKeyGUUZDHRHRYSHLG-UHFFFAOYSA-N
XLogP4.09
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 54.09
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4-dipropoxyphenyl)ethyl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine
CID 136923677
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136923706
1-[5-(diethylamino)pentan-2-yl]-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136923467
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
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]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 136924568
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492377
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111515730
1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111518304

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide (CID 136923624) is 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\CCn1cnnc1CC)NC(C)c1ccc2ccccc2c1.I.
What is the InChIKey of 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is GUUZDHRHRYSHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6.HI/c1-4-12-23-22(24-13-14-28-16-25-27-21(28)5-2)26-17(3)19-11-10-18-8-6-7-9-20(18)15-19;/h4,6-11,15-17H,1,5,12-14H2,2-3H3,(H2,23,24,26);1H.
What are the key properties of 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide?
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136923624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).