1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

C22H32IN3O4 — CID 111368110

IUPAC1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)N(C)Cc1cc(OC)c(OC)cc1C.I
InChIInChI=1S/C22H31N3O4.HI/c1-7-23-22(24-13-16-9-8-10-18(27-4)21(16)26)25(3)14-17-12-20(29-6)19(28-5)11-15(17)2;/h8-12,26H,7,13-14H2,1-6H3,(H,23,24);1H
InChIKeyTYTMJJROXRRVET-UHFFFAOYSA-N
MW529.42 g/mol
LogP3.94
Rot. Bonds8

About 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111368110) has the molecular formula C22H32IN3O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111368110
Molecular FormulaC22H32IN3O4
Molecular Weight529.42 g/mol
Exact Mass529.14
IUPAC Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)N(C)Cc1cc(OC)c(OC)cc1C.I
InChIInChI=1S/C22H31N3O4.HI/c1-7-23-22(24-13-16-9-8-10-18(27-4)21(16)26)25(3)14-17-12-20(29-6)19(28-5)11-15(17)2;/h8-12,26H,7,13-14H2,1-6H3,(H,23,24);1H
InChIKeyTYTMJJROXRRVET-UHFFFAOYSA-N
XLogP3.94
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111297281
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111367023
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 111368017
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-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287493
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)-1-methylguanidine;hydroiodide
CID 111368106
N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111368067
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine
CID 111368037
3-ethyl-2-[(2-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111215798
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111282364
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111282008

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide (CID 111368110) is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)N(C)Cc1cc(OC)c(OC)cc1C.I.
What is the InChIKey of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is TYTMJJROXRRVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4.HI/c1-7-23-22(24-13-16-9-8-10-18(27-4)21(16)26)25(3)14-17-12-20(29-6)19(28-5)11-15(17)2;/h8-12,26H,7,13-14H2,1-6H3,(H,23,24);1H.
What are the key properties of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide?
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111368110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).