2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C17H31IN4OS — CID 109423031

IUPAC2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCC/N=C(/NC1CC(C)(OC)C1(C)C)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C17H30N4OS.HI/c1-8-18-15(21(6)10-13-11-23-12(2)19-13)20-14-9-17(5,22-7)16(14,3)4;/h11,14H,8-10H2,1-7H3,(H,18,20);1H
InChIKeyWEAJRJGJBMRCQY-UHFFFAOYSA-N
MW466.43 g/mol
LogP3.67
Rot. Bonds5

About 2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423031) has the molecular formula C17H31IN4OS and a molecular weight of 466.43 g/mol. Its IUPAC name is 2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109423031
Molecular FormulaC17H31IN4OS
Molecular Weight466.43 g/mol
Exact Mass466.13
IUPAC Name2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCC/N=C(/NC1CC(C)(OC)C1(C)C)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C17H30N4OS.HI/c1-8-18-15(21(6)10-13-11-23-12(2)19-13)20-14-9-17(5,22-7)16(14,3)4;/h11,14H,8-10H2,1-7H3,(H,18,20);1H
InChIKeyWEAJRJGJBMRCQY-UHFFFAOYSA-N
XLogP3.67
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

2-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 109421775
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-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424800
3-ethyl-2-(2-methoxy-2-methylpropyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421104
3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424397
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109423057
2-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425223
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenoxyethyl)guanidine;hydroiodide
CID 109423751
3-ethyl-1-methyl-2-[2-(3-methylbutoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424241
1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423031) is 2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CC/N=C(/NC1CC(C)(OC)C1(C)C)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is WEAJRJGJBMRCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS.HI/c1-8-18-15(21(6)10-13-11-23-12(2)19-13)20-14-9-17(5,22-7)16(14,3)4;/h11,14H,8-10H2,1-7H3,(H,18,20);1H.
What are the key properties of 2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 466.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).