1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C20H34IN3O3S — CID 111514701

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C20H33N3O3S.HI/c1-6-21-19(22-15-20(27-5)9-11-26-12-10-20)23(2)14-16-7-8-17(24-3)13-18(16)25-4;/h7-8,13H,6,9-12,14-15H2,1-5H3,(H,21,22);1H
InChIKeyOGLRNTQQEZDEBQ-UHFFFAOYSA-N
MW523.48 g/mol
LogP3.63
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111514701) has the molecular formula C20H34IN3O3S and a molecular weight of 523.48 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111514701
Molecular FormulaC20H34IN3O3S
Molecular Weight523.48 g/mol
Exact Mass523.14
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C20H33N3O3S.HI/c1-6-21-19(22-15-20(27-5)9-11-26-12-10-20)23(2)14-16-7-8-17(24-3)13-18(16)25-4;/h7-8,13H,6,9-12,14-15H2,1-5H3,(H,21,22);1H
InChIKeyOGLRNTQQEZDEBQ-UHFFFAOYSA-N
XLogP3.63
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 53.63
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-1-methyl-1-[(2-methylphenyl)methyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514353
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514637
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine
CID 111296567
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111296436
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111689985
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111980234
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111297286
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271222
1-[(2,4-dimethoxyphenyl)methyl]-2-(3-ethoxypropyl)-3-ethyl-1-methylguanidine
CID 111296071
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111297281
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111296545

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111514701) is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(SC)CCOCC1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is OGLRNTQQEZDEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S.HI/c1-6-21-19(22-15-20(27-5)9-11-26-12-10-20)23(2)14-16-7-8-17(24-3)13-18(16)25-4;/h7-8,13H,6,9-12,14-15H2,1-5H3,(H,21,22);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.48 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111514701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).