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

C22H33IN4O4S — CID 111296500

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C22H32N4O4S.HI/c1-6-23-22(26(3)16-18-9-10-19(29-4)15-21(18)30-5)24-13-14-25-31(27,28)20-11-7-17(2)8-12-20;/h7-12,15,25H,6,13-14,16H2,1-5H3,(H,23,24);1H
InChIKeyGMHHKHRYOBGLIS-UHFFFAOYSA-N
MW576.50 g/mol
LogP3.01
Rot. Bonds10

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

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111296500) has the molecular formula C22H33IN4O4S and a molecular weight of 576.50 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
PubChem CID111296500
Molecular FormulaC22H33IN4O4S
Molecular Weight576.50 g/mol
Exact Mass576.13
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C22H32N4O4S.HI/c1-6-23-22(26(3)16-18-9-10-19(29-4)15-21(18)30-5)24-13-14-25-31(27,28)20-11-7-17(2)8-12-20;/h7-12,15,25H,6,13-14,16H2,1-5H3,(H,23,24);1H
InChIKeyGMHHKHRYOBGLIS-UHFFFAOYSA-N
XLogP3.01
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.50
LogP ≤ 53.01
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

methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine
CID 111296567
N-[2-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111297400
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111281362
1-[(2,4-dimethoxyphenyl)methyl]-2-(3-ethoxypropyl)-3-ethyl-1-methylguanidine
CID 111296071
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111296436
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111297491
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111296545
3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111297308
N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111296588
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111297488
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111980234

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111296500) is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The InChIKey is GMHHKHRYOBGLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S.HI/c1-6-23-22(26(3)16-18-9-10-19(29-4)15-21(18)30-5)24-13-14-25-31(27,28)20-11-7-17(2)8-12-20;/h7-12,15,25H,6,13-14,16H2,1-5H3,(H,23,24);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 576.50 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 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-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111296500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).