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

C19H29IN4O2S — CID 111934666

IUPAC1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)cc1)NCCc1csc(C)n1.I
InChIInChI=1S/C19H28N4O2S.HI/c1-4-20-19(21-10-9-17-14-26-15(2)23-17)22-13-16-5-7-18(8-6-16)25-12-11-24-3;/h5-8,14H,4,9-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyYGFHOAQVWHLKLS-UHFFFAOYSA-N
MW504.44 g/mol
LogP3.39
Rot. Bonds10

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

1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111934666) has the molecular formula C19H29IN4O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111934666
Molecular FormulaC19H29IN4O2S
Molecular Weight504.44 g/mol
Exact Mass504.11
IUPAC Name1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)cc1)NCCc1csc(C)n1.I
InChIInChI=1S/C19H28N4O2S.HI/c1-4-20-19(21-10-9-17-14-26-15(2)23-17)22-13-16-5-7-18(8-6-16)25-12-11-24-3;/h5-8,14H,4,9-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyYGFHOAQVWHLKLS-UHFFFAOYSA-N
XLogP3.39
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933552
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932363
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871607
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131669
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111201053
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111170434
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932599
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933729
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349668
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932391

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111934666) is 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCOC)cc1)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is YGFHOAQVWHLKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S.HI/c1-4-20-19(21-10-9-17-14-26-15(2)23-17)22-13-16-5-7-18(8-6-16)25-12-11-24-3;/h5-8,14H,4,9-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 504.44 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111934666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).