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

C21H29IN6O — CID 111518304

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\NCCn1cnnc1CC)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C21H28N6O.HI/c1-5-20-26-24-14-27(20)11-10-22-21(23-13-15(2)3)25-16(4)19-12-17-8-6-7-9-18(17)28-19;/h6-9,12,14,16H,2,5,10-11,13H2,1,3-4H3,(H2,22,23,25);1H
InChIKeyNTDYAUCJVOHOEF-UHFFFAOYSA-N
MW508.41 g/mol
LogP4.08
Rot. Bonds8

About 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

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 (PubChem CID 111518304) has the molecular formula C21H29IN6O and a molecular weight of 508.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111518304
Molecular FormulaC21H29IN6O
Molecular Weight508.41 g/mol
Exact Mass508.14
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\NCCn1cnnc1CC)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C21H28N6O.HI/c1-5-20-26-24-14-27(20)11-10-22-21(23-13-15(2)3)25-16(4)19-12-17-8-6-7-9-18(17)28-19;/h6-9,12,14,16H,2,5,10-11,13H2,1,3-4H3,(H2,22,23,25);1H
InChIKeyNTDYAUCJVOHOEF-UHFFFAOYSA-N
XLogP4.08
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 54.08
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-[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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine;hydroiodide
CID 111510335
1-[5-(diethylamino)pentan-2-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111509804
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
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-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111511984
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111491527
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111492574
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111378245
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(1-naphthalen-2-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 136923624
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111493162
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111517486

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C/N=C(\NCCn1cnnc1CC)NC(C)c1cc2ccccc2o1.I.
What is the InChIKey of 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?
The InChIKey is NTDYAUCJVOHOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O.HI/c1-5-20-26-24-14-27(20)11-10-22-21(23-13-15(2)3)25-16(4)19-12-17-8-6-7-9-18(17)28-19;/h6-9,12,14,16H,2,5,10-11,13H2,1,3-4H3,(H2,22,23,25);1H.
What are the key properties of 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?
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 has a molecular weight of 508.41 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111518304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).