3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C19H35IN4OS — CID 111299116

IUPAC3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CCOC)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C19H34N4OS.HI/c1-6-20-19(21-12-7-13-22(2)14-15-24-4)23(3)16-17-8-10-18(25-5)11-9-17;/h8-11H,6-7,12-16H2,1-5H3,(H,20,21);1H
InChIKeyYBSWWNNVXIOPMU-UHFFFAOYSA-N
MW494.49 g/mol
LogP3.39
Rot. Bonds11

About 3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111299116) has the molecular formula C19H35IN4OS and a molecular weight of 494.49 g/mol. Its IUPAC name is 3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111299116
Molecular FormulaC19H35IN4OS
Molecular Weight494.49 g/mol
Exact Mass494.16
IUPAC Name3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)CCOC)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C19H34N4OS.HI/c1-6-20-19(21-12-7-13-22(2)14-15-24-4)23(3)16-17-8-10-18(25-5)11-9-17;/h8-11H,6-7,12-16H2,1-5H3,(H,20,21);1H
InChIKeyYBSWWNNVXIOPMU-UHFFFAOYSA-N
XLogP3.39
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methylguanidine;hydroiodide
CID 111307093
1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide
CID 110951121
3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine
CID 111307732
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111306903
3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299066
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111272148
3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299532
3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111299289
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111307280
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274
1-benzyl-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110951647

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111299116) is 3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\CCCN(C)CCOC)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of 3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YBSWWNNVXIOPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4OS.HI/c1-6-20-19(21-12-7-13-22(2)14-15-24-4)23(3)16-17-8-10-18(25-5)11-9-17;/h8-11H,6-7,12-16H2,1-5H3,(H,20,21);1H.
What are the key properties of 3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 494.49 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).