2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C20H29IN4O2S — CID 109421297

IUPAC2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc2c(c1)OCO2)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-6-21-19(24(5)10-16-11-27-14(2)23-16)22-12-20(3,4)15-7-8-17-18(9-15)26-13-25-17;/h7-9,11H,6,10,12-13H2,1-5H3,(H,21,22);1H
InChIKeyQGAKOUJJMVTSBN-UHFFFAOYSA-N
MW516.45 g/mol
LogP4.17
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109421297) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109421297
Molecular FormulaC20H29IN4O2S
Molecular Weight516.45 g/mol
Exact Mass516.11
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc2c(c1)OCO2)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-6-21-19(24(5)10-16-11-27-14(2)23-16)22-12-20(3,4)15-7-8-17-18(9-15)26-13-25-17;/h7-9,11H,6,10,12-13H2,1-5H3,(H,21,22);1H
InChIKeyQGAKOUJJMVTSBN-UHFFFAOYSA-N
XLogP4.17
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424271
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424172
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423244
3-ethyl-2-(2-methoxy-2-methylpropyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421104
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421889
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424871
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283
2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424794
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425167
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 109423172

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109421297) is 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc2c(c1)OCO2)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is QGAKOUJJMVTSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-6-21-19(24(5)10-16-11-27-14(2)23-16)22-12-20(3,4)15-7-8-17-18(9-15)26-13-25-17;/h7-9,11H,6,10,12-13H2,1-5H3,(H,21,22);1H.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109421297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).