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

C19H29IN4O2S — CID 109422471

IUPAC3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C19H28N4O2S.HI/c1-6-20-19(23(4)12-16-13-26-15(3)22-16)21-11-14(2)25-18-10-8-7-9-17(18)24-5;/h7-10,13-14H,6,11-12H2,1-5H3,(H,20,21);1H
InChIKeyIXACCUXMQDUFQT-UHFFFAOYSA-N
MW504.44 g/mol
LogP3.94
Rot. Bonds8

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

3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109422471) has the molecular formula C19H29IN4O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is 3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109422471
Molecular FormulaC19H29IN4O2S
Molecular Weight504.44 g/mol
Exact Mass504.11
IUPAC Name3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C19H28N4O2S.HI/c1-6-20-19(23(4)12-16-13-26-15(3)22-16)21-11-14(2)25-18-10-8-7-9-17(18)24-5;/h7-10,13-14H,6,11-12H2,1-5H3,(H,20,21);1H
InChIKeyIXACCUXMQDUFQT-UHFFFAOYSA-N
XLogP3.94
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 53.94
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-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422567
3-ethyl-2-(2-methoxy-2-phenylethyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421375
3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423157
3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423177
2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425361
2-[2-(2-ethoxyphenyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425269
3-ethyl-2-[3-(4-methoxyphenyl)butyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423037
N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111503564
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424172
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenoxyethyl)guanidine;hydroiodide
CID 109423751

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109422471) is 3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1OC)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is IXACCUXMQDUFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S.HI/c1-6-20-19(23(4)12-16-13-26-15(3)22-16)21-11-14(2)25-18-10-8-7-9-17(18)24-5;/h7-10,13-14H,6,11-12H2,1-5H3,(H,20,21);1H.
What are the key properties of 3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 504.44 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(2-methoxyphenoxy)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109422471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).