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

C18H28IN7 — CID 111511984

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(/NCCc1ccccn1)NCCn1cnnc1CC.I
InChIInChI=1S/C18H27N7.HI/c1-4-17-24-23-14-25(17)12-11-21-18(22-13-15(2)3)20-10-8-16-7-5-6-9-19-16;/h5-7,9,14H,2,4,8,10-13H2,1,3H3,(H2,20,21,22);1H
InChIKeyCIFSFSVLSNABDW-UHFFFAOYSA-N
MW469.38 g/mol
LogP2.21
Rot. Bonds9

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111511984) has the molecular formula C18H28IN7 and a molecular weight of 469.38 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111511984
Molecular FormulaC18H28IN7
Molecular Weight469.38 g/mol
Exact Mass469.15
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(/NCCc1ccccn1)NCCn1cnnc1CC.I
InChIInChI=1S/C18H27N7.HI/c1-4-17-24-23-14-25(17)12-11-21-18(22-13-15(2)3)20-10-8-16-7-5-6-9-19-16;/h5-7,9,14H,2,4,8,10-13H2,1,3H3,(H2,20,21,22);1H
InChIKeyCIFSFSVLSNABDW-UHFFFAOYSA-N
XLogP2.21
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 52.21
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-(2-methylprop-2-enyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510577
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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518104
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]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111698723
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine;hydroiodide
CID 111510335
1-[1-(2-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111515380
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-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111493162
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
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(2-methylphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine
CID 111517005
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494143

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 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) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C=C(C)C/N=C(/NCCc1ccccn1)NCCn1cnnc1CC.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is CIFSFSVLSNABDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7.HI/c1-4-17-24-23-14-25(17)12-11-21-18(22-13-15(2)3)20-10-8-16-7-5-6-9-19-16;/h5-7,9,14H,2,4,8,10-13H2,1,3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 469.38 g/mol, XLogP of 2.21, 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-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111511984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).