1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C17H26IN7 — CID 136924568

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\CCc1ccccn1)NCCn1cnnc1CC.I
InChIInChI=1S/C17H25N7.HI/c1-3-9-19-17(20-11-8-15-7-5-6-10-18-15)21-12-13-24-14-22-23-16(24)4-2;/h3,5-7,10,14H,1,4,8-9,11-13H2,2H3,(H2,19,20,21);1H
InChIKeyIUROPRDOSYGHGI-UHFFFAOYSA-N
MW455.35 g/mol
LogP1.82
Rot. Bonds9

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 136924568) has the molecular formula C17H26IN7 and a molecular weight of 455.35 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID136924568
Molecular FormulaC17H26IN7
Molecular Weight455.35 g/mol
Exact Mass455.13
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\CCc1ccccn1)NCCn1cnnc1CC.I
InChIInChI=1S/C17H25N7.HI/c1-3-9-19-17(20-11-8-15-7-5-6-10-18-15)21-12-13-24-14-22-23-16(24)4-2;/h3,5-7,10,14H,1,4,8-9,11-13H2,2H3,(H2,19,20,21);1H
InChIKeyIUROPRDOSYGHGI-UHFFFAOYSA-N
XLogP1.82
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 51.82
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

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-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111511984
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]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494235
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[1-(oxolan-2-yl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111512014
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-enylguanidine
CID 136923663
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-prop-2-enylguanidine;hydroiodide
CID 111495217
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-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111495257
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111701452
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111698723

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 136924568) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C=CCN/C(=N\CCc1ccccn1)NCCn1cnnc1CC.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is IUROPRDOSYGHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7.HI/c1-3-9-19-17(20-11-8-15-7-5-6-10-18-15)21-12-13-24-14-22-23-16(24)4-2;/h3,5-7,10,14H,1,4,8-9,11-13H2,2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 455.35 g/mol, XLogP of 1.82, 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]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 136924568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).