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

C17H25IN6 — CID 111492729

IUPAC2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccccc1)NCCn1cnnc1CC.I
InChIInChI=1S/C17H24N6.HI/c1-3-10-18-17(20-13-15-8-6-5-7-9-15)19-11-12-23-14-21-22-16(23)4-2;/h3,5-9,14H,1,4,10-13H2,2H3,(H2,18,19,20);1H
InChIKeyXXODPTJQIPUSRA-UHFFFAOYSA-N
MW440.33 g/mol
LogP2.38
Rot. Bonds8

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

2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111492729) has the molecular formula C17H25IN6 and a molecular weight of 440.33 g/mol. Its IUPAC name is 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111492729
Molecular FormulaC17H25IN6
Molecular Weight440.33 g/mol
Exact Mass440.12
IUPAC Name2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccccc1)NCCn1cnnc1CC.I
InChIInChI=1S/C17H24N6.HI/c1-3-10-18-17(20-13-15-8-6-5-7-9-15)19-11-12-23-14-21-22-16(23)4-2;/h3,5-9,14H,1,4,10-13H2,2H3,(H2,18,19,20);1H
InChIKeyXXODPTJQIPUSRA-UHFFFAOYSA-N
XLogP2.38
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 52.38
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

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-(3-phenylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 136923523
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495217
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111495257
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111512249
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 136924568
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111698606
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510577
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)guanidine
CID 111516399
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111515237
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111512568

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide (CID 111492729) is 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1ccccc1)NCCn1cnnc1CC.I.
What is the InChIKey of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is XXODPTJQIPUSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.HI/c1-3-10-18-17(20-13-15-8-6-5-7-9-15)19-11-12-23-14-21-22-16(23)4-2;/h3,5-9,14H,1,4,10-13H2,2H3,(H2,18,19,20);1H.
What are the key properties of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111492729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).