1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine

C20H27N3O2 — CID 111090233

IUPAC1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccccc2OCCC(C)C)cc1
InChIInChI=1S/C20H27N3O2/c1-15(2)12-13-25-19-7-5-4-6-16(19)14-22-20(21)23-17-8-10-18(24-3)11-9-17/h4-11,15H,12-14H2,1-3H3,(H3,21,22,23)
InChIKeyRGQAVDRUVUCHTL-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.05
Rot. Bonds8

About 1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine

1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine (PubChem CID 111090233) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
PubChem CID111090233
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccccc2OCCC(C)C)cc1
InChIInChI=1S/C20H27N3O2/c1-15(2)12-13-25-19-7-5-4-6-16(19)14-22-20(21)23-17-8-10-18(24-3)11-9-17/h4-11,15H,12-14H2,1-3H3,(H3,21,22,23)
InChIKeyRGQAVDRUVUCHTL-UHFFFAOYSA-N
XLogP4.05
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111053050
2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111090244
1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
1-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031398
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110926580
1-cyclopropyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 110927667
2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111083964
N-(4-methoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 4943415
2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111044251
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111090247

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine (CID 111090233) is 1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine is COc1ccc(N/C(N)=N/Cc2ccccc2OCCC(C)C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The InChIKey is RGQAVDRUVUCHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-15(2)12-13-25-19-7-5-4-6-16(19)14-22-20(21)23-17-8-10-18(24-3)11-9-17/h4-11,15H,12-14H2,1-3H3,(H3,21,22,23).
What are the key properties of 1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine has a molecular weight of 341.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111090233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).