2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide

C16H27ClIN3O3 — CID 111821820

IUPAC2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
SMILESCCCCOCCOCC/N=C(\N)Nc1ccc(OC)c(Cl)c1.I
InChIInChI=1S/C16H26ClN3O3.HI/c1-3-4-8-22-10-11-23-9-7-19-16(18)20-13-5-6-15(21-2)14(17)12-13;/h5-6,12H,3-4,7-11H2,1-2H3,(H3,18,19,20);1H
InChIKeyKCLLERDXDYNQPD-UHFFFAOYSA-N
MW471.77 g/mol
LogP3.53
Rot. Bonds11

About 2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide

2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111821820) has the molecular formula C16H27ClIN3O3 and a molecular weight of 471.77 g/mol. Its IUPAC name is 2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111821820
Molecular FormulaC16H27ClIN3O3
Molecular Weight471.77 g/mol
Exact Mass471.08
IUPAC Name2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
SMILESCCCCOCCOCC/N=C(\N)Nc1ccc(OC)c(Cl)c1.I
InChIInChI=1S/C16H26ClN3O3.HI/c1-3-4-8-22-10-11-23-9-7-19-16(18)20-13-5-6-15(21-2)14(17)12-13;/h5-6,12H,3-4,7-11H2,1-2H3,(H3,18,19,20);1H
InChIKeyKCLLERDXDYNQPD-UHFFFAOYSA-N
XLogP3.53
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.77
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075022
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111821840
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
2-[2-(2-butoxyethoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111821812
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111075928
1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111026154
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111821799
1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046562

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide (CID 111821820) is 2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide is CCCCOCCOCC/N=C(\N)Nc1ccc(OC)c(Cl)c1.I.
What is the InChIKey of 2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is KCLLERDXDYNQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O3.HI/c1-3-4-8-22-10-11-23-9-7-19-16(18)20-13-5-6-15(21-2)14(17)12-13;/h5-6,12H,3-4,7-11H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 471.77 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111821820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).