1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine

C18H23N3O — CID 111076309

IUPAC1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCOc2ccccc2C)cc1C
InChIInChI=1S/C18H23N3O/c1-13-8-9-16(12-15(13)3)21-18(19)20-10-11-22-17-7-5-4-6-14(17)2/h4-9,12H,10-11H2,1-3H3,(H3,19,20,21)
InChIKeyHVMRGULZEKDZLX-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.42
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine

1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine (PubChem CID 111076309) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
PubChem CID111076309
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCOc2ccccc2C)cc1C
InChIInChI=1S/C18H23N3O/c1-13-8-9-16(12-15(13)3)21-18(19)20-10-11-22-17-7-5-4-6-14(17)2/h4-9,12H,10-11H2,1-3H3,(H3,19,20,21)
InChIKeyHVMRGULZEKDZLX-UHFFFAOYSA-N
XLogP3.42
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111752239
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111752240
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111076340
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111803572
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111803571
2-[3-(2-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111803609
1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111057914
1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802855
1-(3,4-dimethoxyphenyl)-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine;hydroiodide
CID 111071295
1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816943

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine (CID 111076309) is 1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine is Cc1ccc(N/C(N)=N/CCOc2ccccc2C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine?
The InChIKey is HVMRGULZEKDZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13-8-9-16(12-15(13)3)21-18(19)20-10-11-22-17-7-5-4-6-14(17)2/h4-9,12H,10-11H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine?
1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine has a molecular weight of 297.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111076309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).