1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine

C17H21N3O2 — CID 111031972

IUPAC1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CCOc2cccc(C)c2)c1
InChIInChI=1S/C17H21N3O2/c1-13-5-3-8-16(11-13)22-10-9-19-17(18)20-14-6-4-7-15(12-14)21-2/h3-8,11-12H,9-10H2,1-2H3,(H3,18,19,20)
InChIKeyYCHOVRWZOPXCJK-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.81
Rot. Bonds6

About 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine

1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine (PubChem CID 111031972) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
PubChem CID111031972
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CCOc2cccc(C)c2)c1
InChIInChI=1S/C17H21N3O2/c1-13-5-3-8-16(11-13)22-10-9-19-17(18)20-14-6-4-7-15(12-14)21-2/h3-8,11-12H,9-10H2,1-2H3,(H3,18,19,20)
InChIKeyYCHOVRWZOPXCJK-UHFFFAOYSA-N
XLogP2.81
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.81
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'}

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Related Compounds

N-[3-[2-[[amino-(3-methylanilino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111101623
2-[2-(3-methoxyphenoxy)ethyl]-1-phenylguanidine
CID 100667411
2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
1-(2-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111031973
N-[3-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111101624
1-amino-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 64869053
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111806119
1-(3-methoxyphenyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111811244
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111752173
2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111807687
1-ethyl-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 62364211

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine (CID 111031972) is 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine is COc1cccc(N/C(N)=N/CCOc2cccc(C)c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine?
The InChIKey is YCHOVRWZOPXCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-5-3-8-16(11-13)22-10-9-19-17(18)20-14-6-4-7-15(12-14)21-2/h3-8,11-12H,9-10H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine?
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine has a molecular weight of 299.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111031972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).