2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

C22H29IN6O2S — CID 111513901

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CC1COc2ccccc2O1)NC(C)c1cccs1.I
InChIInChI=1S/C22H28N6O2S.HI/c1-3-21-27-25-15-28(21)11-10-23-22(26-16(2)20-9-6-12-31-20)24-13-17-14-29-18-7-4-5-8-19(18)30-17;/h4-9,12,15-17H,3,10-11,13-14H2,1-2H3,(H2,23,24,26);1H
InChIKeyJHAWOMJYZOQVRI-UHFFFAOYSA-N
MW568.49 g/mol
LogP3.66
Rot. Bonds8

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111513901) has the molecular formula C22H29IN6O2S and a molecular weight of 568.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111513901
Molecular FormulaC22H29IN6O2S
Molecular Weight568.49 g/mol
Exact Mass568.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CC1COc2ccccc2O1)NC(C)c1cccs1.I
InChIInChI=1S/C22H28N6O2S.HI/c1-3-21-27-25-15-28(21)11-10-23-22(26-16(2)20-9-6-12-31-20)24-13-17-14-29-18-7-4-5-8-19(18)30-17;/h4-9,12,15-17H,3,10-11,13-14H2,1-2H3,(H2,23,24,26);1H
InChIKeyJHAWOMJYZOQVRI-UHFFFAOYSA-N
XLogP3.66
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516314
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110020531
1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111515457
1-[1-(2-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110020991
1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111515458
2-(cyclohexylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492584
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111514365
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111492574
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494842
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111515885
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 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111513901) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\CC1COc2ccccc2O1)NC(C)c1cccs1.I.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is JHAWOMJYZOQVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S.HI/c1-3-21-27-25-15-28(21)11-10-23-22(26-16(2)20-9-6-12-31-20)24-13-17-14-29-18-7-4-5-8-19(18)30-17;/h4-9,12,15-17H,3,10-11,13-14H2,1-2H3,(H2,23,24,26);1H.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 568.49 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111513901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).