1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C16H28IN5OS — CID 86781218

IUPAC1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnc(C)s1)NC1CCN(C(=O)C(C)C)C1.I
InChIInChI=1S/C16H27N5OS.HI/c1-5-17-16(19-9-14-8-18-12(4)23-14)20-13-6-7-21(10-13)15(22)11(2)3;/h8,11,13H,5-7,9-10H2,1-4H3,(H2,17,19,20);1H
InChIKeyCGZKCCAHLBGAJX-UHFFFAOYSA-N
MW465.41 g/mol
LogP2.38
Rot. Bonds5

About 1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 86781218) has the molecular formula C16H28IN5OS and a molecular weight of 465.41 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID86781218
Molecular FormulaC16H28IN5OS
Molecular Weight465.41 g/mol
Exact Mass465.11
IUPAC Name1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnc(C)s1)NC1CCN(C(=O)C(C)C)C1.I
InChIInChI=1S/C16H27N5OS.HI/c1-5-17-16(19-9-14-8-18-12(4)23-14)20-13-6-7-21(10-13)15(22)11(2)3;/h8,11,13H,5-7,9-10H2,1-4H3,(H2,17,19,20);1H
InChIKeyCGZKCCAHLBGAJX-UHFFFAOYSA-N
XLogP2.38
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclohexyl-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110956978
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111189454
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977982
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109458759
1-ethyl-3-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110977063
1-cyclopropyl-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495600
N-ethyl-3,5-dimethyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-1-carboximidamide
CID 111154095
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111531292
1-tert-butyl-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110964276
1-cyclopentyl-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495840
1-butyl-3-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111151239
1-ethyl-3-(2-ethylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111890797

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 86781218) is 1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnc(C)s1)NC1CCN(C(=O)C(C)C)C1.I.
What is the InChIKey of 1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is CGZKCCAHLBGAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS.HI/c1-5-17-16(19-9-14-8-18-12(4)23-14)20-13-6-7-21(10-13)15(22)11(2)3;/h8,11,13H,5-7,9-10H2,1-4H3,(H2,17,19,20);1H.
What are the key properties of 1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 465.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 86781218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).