2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine

C17H20ClN3O3 — CID 111071449

IUPAC2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCOc2cccc(Cl)c2)c1
InChIInChI=1S/C17H20ClN3O3/c1-22-13-6-7-16(23-2)15(11-13)21-17(19)20-8-9-24-14-5-3-4-12(18)10-14/h3-7,10-11H,8-9H2,1-2H3,(H3,19,20,21)
InChIKeyUQLNNRXCIGIGIJ-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.16
Rot. Bonds7

About 2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine

2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine (PubChem CID 111071449) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
PubChem CID111071449
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCOc2cccc(Cl)c2)c1
InChIInChI=1S/C17H20ClN3O3/c1-22-13-6-7-16(23-2)15(11-13)21-17(19)20-8-9-24-14-5-3-4-12(18)10-14/h3-7,10-11H,8-9H2,1-2H3,(H3,19,20,21)
InChIKeyUQLNNRXCIGIGIJ-UHFFFAOYSA-N
XLogP3.16
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.16
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'}

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Related Compounds

2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111032340
1-(2,5-dimethoxyphenyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111811230
2-[3-(2,4-dichlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111085042
2-[2-(4-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036195
1-(2-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111031973
2-[2-(3-methoxyphenoxy)ethyl]-1-phenylguanidine
CID 100667411
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111813786
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111813785
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
N-[3-[2-[[amino-(2-methoxyanilino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111101620
1-(2,5-dimethoxyphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085764

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine (CID 111071449) is 2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine is COc1ccc(OC)c(N/C(N)=N/CCOc2cccc(Cl)c2)c1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine?
The InChIKey is UQLNNRXCIGIGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-22-13-6-7-16(23-2)15(11-13)21-17(19)20-8-9-24-14-5-3-4-12(18)10-14/h3-7,10-11H,8-9H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine?
2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine has a molecular weight of 349.82 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111071449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).