1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide

C13H19Cl3IN3O2 — CID 111859626

IUPAC1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCOc1c(Cl)cc(Cl)cc1Cl.I
InChIInChI=1S/C13H18Cl3N3O2.HI/c1-8(7-20-2)19-13(17)18-3-4-21-12-10(15)5-9(14)6-11(12)16;/h5-6,8H,3-4,7H2,1-2H3,(H3,17,18,19);1H
InChIKeyBOHKFWUYQVGJME-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.58
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111859626) has the molecular formula C13H19Cl3IN3O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
PubChem CID111859626
Molecular FormulaC13H19Cl3IN3O2
Molecular Weight482.58 g/mol
Exact Mass480.96
IUPAC Name1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCOc1c(Cl)cc(Cl)cc1Cl.I
InChIInChI=1S/C13H18Cl3N3O2.HI/c1-8(7-20-2)19-13(17)18-3-4-21-12-10(15)5-9(14)6-11(12)16;/h5-6,8H,3-4,7H2,1-2H3,(H3,17,18,19);1H
InChIKeyBOHKFWUYQVGJME-UHFFFAOYSA-N
XLogP3.58
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111085053
2-[3-(2,4-dichlorophenyl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111600630
2-[2-(3,4-difluorophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111806127
1-methoxy-N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-2-amine
CID 55088685
2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111089027
2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111818651
2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044414
1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073084
1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077790
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111806766
1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769816
2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111060754

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide (CID 111859626) is 1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/CCOc1c(Cl)cc(Cl)cc1Cl.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is BOHKFWUYQVGJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3N3O2.HI/c1-8(7-20-2)19-13(17)18-3-4-21-12-10(15)5-9(14)6-11(12)16;/h5-6,8H,3-4,7H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 482.58 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111859626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).