1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C16H27ClIN3O2 — CID 111944848

IUPAC1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCOc1cccc(Cl)c1.I
InChIInChI=1S/C16H26ClN3O2.HI/c1-3-21-11-5-4-9-19-16(18-2)20-10-12-22-15-8-6-7-14(17)13-15;/h6-8,13H,3-5,9-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyVBTUCZVPMYWNOZ-UHFFFAOYSA-N
MW455.77 g/mol
LogP3.32
Rot. Bonds10

About 1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111944848) has the molecular formula C16H27ClIN3O2 and a molecular weight of 455.77 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111944848
Molecular FormulaC16H27ClIN3O2
Molecular Weight455.77 g/mol
Exact Mass455.08
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCOc1cccc(Cl)c1.I
InChIInChI=1S/C16H26ClN3O2.HI/c1-3-21-11-5-4-9-19-16(18-2)20-10-12-22-15-8-6-7-14(17)13-15;/h6-8,13H,3-5,9-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyVBTUCZVPMYWNOZ-UHFFFAOYSA-N
XLogP3.32
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.77
LogP ≤ 53.32
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-[2-(3-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391520
1-[2-(3-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111944851
1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946260
1-[2-(3-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895518
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179000
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223376
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111894291
1-[2-(3-chlorophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606748
1-[3-(2,4-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111720487
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259464
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111944848) is 1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCOc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is VBTUCZVPMYWNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O2.HI/c1-3-21-11-5-4-9-19-16(18-2)20-10-12-22-15-8-6-7-14(17)13-15;/h6-8,13H,3-5,9-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 455.77 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111944848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).