2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine

C17H20ClN3O3 — CID 111032340

IUPAC2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H20ClN3O3/c1-22-14-7-8-16(23-2)15(11-14)21-17(19)20-9-10-24-13-5-3-12(18)4-6-13/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21)
InChIKeyPZGXRQQMUVAALN-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.16
Rot. Bonds7

About 2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine

2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine (PubChem CID 111032340) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
PubChem CID111032340
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H20ClN3O3/c1-22-14-7-8-16(23-2)15(11-14)21-17(19)20-9-10-24-13-5-3-12(18)4-6-13/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21)
InChIKeyPZGXRQQMUVAALN-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-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111071449
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-(2,5-dimethoxyphenyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111811230
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
2-[2-(diethylamino)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111022703
1-(2,5-dimethoxyphenyl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806315
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914
1-(2,5-dimethoxyphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085764
2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111801010
1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
CID 111023982

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine (CID 111032340) is 2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine is COc1ccc(OC)c(N/C(N)=N/CCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine?
The InChIKey is PZGXRQQMUVAALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-22-14-7-8-16(23-2)15(11-14)21-17(19)20-9-10-24-13-5-3-12(18)4-6-13/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine?
2-[2-(4-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-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111032340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).