2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine

C21H29N3O3 — CID 111032388

IUPAC2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCOc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C21H29N3O3/c1-21(2,3)15-6-9-17(10-7-15)27-13-12-23-20(22)24-16-8-11-18(25-4)19(14-16)26-5/h6-11,14H,12-13H2,1-5H3,(H3,22,23,24)
InChIKeySJDLXYPGARNJBD-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.81
Rot. Bonds7

About 2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine

2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 111032388) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID111032388
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCOc2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C21H29N3O3/c1-21(2,3)15-6-9-17(10-7-15)27-13-12-23-20(22)24-16-8-11-18(25-4)19(14-16)26-5/h6-11,14H,12-13H2,1-5H3,(H3,22,23,24)
InChIKeySJDLXYPGARNJBD-UHFFFAOYSA-N
XLogP3.81
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.81
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-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
1-(3,4-dimethoxyphenyl)-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine;hydroiodide
CID 111071295
2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111803382
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805639
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111814690
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111073571
2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075022
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814689

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine (CID 111032388) is 2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CCOc2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of 2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is SJDLXYPGARNJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)15-6-9-17(10-7-15)27-13-12-23-20(22)24-16-8-11-18(25-4)19(14-16)26-5/h6-11,14H,12-13H2,1-5H3,(H3,22,23,24).
What are the key properties of 2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 371.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111032388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).