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

C18H27IN4OS — CID 111514027

IUPAC1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C18H26N4OS.HI/c1-5-19-18(21-12-17-20-11-14(3)24-17)22(4)13-15-7-9-16(10-8-15)23-6-2;/h7-11H,5-6,12-13H2,1-4H3,(H,19,21);1H
InChIKeyKXGDEKJOYKGLNY-UHFFFAOYSA-N
MW474.41 g/mol
LogP4.07
Rot. Bonds7

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

1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111514027) has the molecular formula C18H27IN4OS and a molecular weight of 474.41 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111514027
Molecular FormulaC18H27IN4OS
Molecular Weight474.41 g/mol
Exact Mass474.10
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C18H26N4OS.HI/c1-5-19-18(21-12-17-20-11-14(3)24-17)22(4)13-15-7-9-16(10-8-15)23-6-2;/h7-11H,5-6,12-13H2,1-4H3,(H,19,21);1H
InChIKeyKXGDEKJOYKGLNY-UHFFFAOYSA-N
XLogP4.07
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.07
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

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515023
1-benzyl-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111492700
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111518256
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515536
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111513990
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111275072
1-butyl-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111511171
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111274728
4-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111275206
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519507
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111274738
1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 111275016

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111514027) is 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)N(C)Cc1ccc(OCC)cc1.I.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is KXGDEKJOYKGLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.HI/c1-5-19-18(21-12-17-20-11-14(3)24-17)22(4)13-15-7-9-16(10-8-15)23-6-2;/h7-11H,5-6,12-13H2,1-4H3,(H,19,21);1H.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 474.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111514027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).