N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide

C15H22Cl3IN4O3 — CID 109464279

IUPACN-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCC(=O)NCCOC.I
InChIInChI=1S/C15H21Cl3N4O3.HI/c1-19-15(22-9-13(23)20-3-5-24-2)21-4-6-25-14-11(17)7-10(16)8-12(14)18;/h7-8H,3-6,9H2,1-2H3,(H,20,23)(H2,19,21,22);1H
InChIKeyCPMOGXUVTHYWRA-UHFFFAOYSA-N
MW539.63 g/mol
LogP2.57
Rot. Bonds9

About N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide

N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 109464279) has the molecular formula C15H22Cl3IN4O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID109464279
Molecular FormulaC15H22Cl3IN4O3
Molecular Weight539.63 g/mol
Exact Mass537.98
IUPAC NameN-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCC(=O)NCCOC.I
InChIInChI=1S/C15H21Cl3N4O3.HI/c1-19-15(22-9-13(23)20-3-5-24-2)21-4-6-25-14-11(17)7-10(16)8-12(14)18;/h7-8H,3-6,9H2,1-2H3,(H,20,23)(H2,19,21,22);1H
InChIKeyCPMOGXUVTHYWRA-UHFFFAOYSA-N
XLogP2.57
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 52.57
H-Bond Donors ≤ 53
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

2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 109464234
methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate
CID 109464366
2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111720464
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464291
N-methyl-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109464223
1-(2,2-difluoroethyl)-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464313
N,2,2-trimethyl-3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 109464273
2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110043283
N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109464429
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111180580
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464252
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464413

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 109464279) is N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCC(=O)NCCOC.I.
What is the InChIKey of N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is CPMOGXUVTHYWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl3N4O3.HI/c1-19-15(22-9-13(23)20-3-5-24-2)21-4-6-25-14-11(17)7-10(16)8-12(14)18;/h7-8H,3-6,9H2,1-2H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 539.63 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 109464279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).