1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C17H28Cl2IN3O2 — CID 111946260

IUPAC1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCOc1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H27Cl2N3O2.HI/c1-3-23-11-5-4-9-21-17(20-2)22-10-6-12-24-16-8-7-14(18)13-15(16)19;/h7-8,13H,3-6,9-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyGKUFYNXNCNILIX-UHFFFAOYSA-N
MW504.24 g/mol
LogP4.36
Rot. Bonds11

About 1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111946260) has the molecular formula C17H28Cl2IN3O2 and a molecular weight of 504.24 g/mol. Its IUPAC name is 1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111946260
Molecular FormulaC17H28Cl2IN3O2
Molecular Weight504.24 g/mol
Exact Mass503.06
IUPAC Name1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCOc1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H27Cl2N3O2.HI/c1-3-23-11-5-4-9-21-17(20-2)22-10-6-12-24-16-8-7-14(18)13-15(16)19;/h7-8,13H,3-6,9-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyGKUFYNXNCNILIX-UHFFFAOYSA-N
XLogP4.36
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.24
LogP ≤ 54.36
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

1-[3-(2,4-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111720487
1-[3-(4-chloro-2-methylphenoxy)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111896353
1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944848
1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111196507
1-[3-(2,4-dichlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235536
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111709171
1-[3-(2,4-dichlorophenoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192266
4-[[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875320
1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111782631
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223376
ethyl 4-[[N-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328158

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111946260) is 1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCCOc1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is GKUFYNXNCNILIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2N3O2.HI/c1-3-23-11-5-4-9-21-17(20-2)22-10-6-12-24-16-8-7-14(18)13-15(16)19;/h7-8,13H,3-6,9-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 504.24 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111946260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).