1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine

C21H28FN3O3 — CID 111419743

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine
SMILESC/N=C(\NCCCCOc1ccc(F)cc1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C21H28FN3O3/c1-23-21(25-15-16-6-9-19(26-2)14-20(16)27-3)24-12-4-5-13-28-18-10-7-17(22)8-11-18/h6-11,14H,4-5,12-13,15H2,1-3H3,(H2,23,24,25)
InChIKeyJJGDRSXWRNIEOY-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.37
Rot. Bonds10

About 1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine

1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine (PubChem CID 111419743) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine
PubChem CID111419743
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine
SMILESC/N=C(\NCCCCOc1ccc(F)cc1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C21H28FN3O3/c1-23-21(25-15-16-6-9-19(26-2)14-20(16)27-3)24-12-4-5-13-28-18-10-7-17(22)8-11-18/h6-11,14H,4-5,12-13,15H2,1-3H3,(H2,23,24,25)
InChIKeyJJGDRSXWRNIEOY-UHFFFAOYSA-N
XLogP3.37
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.37
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

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111878250
1-[3-(4-methoxyphenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217667
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405711
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677664
1-[4-(4-fluorophenoxy)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202
1-[4-(4-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975159
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111879009
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111878800
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111531010
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine (CID 111419743) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine is C/N=C(\NCCCCOc1ccc(F)cc1)NCc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine?
The InChIKey is JJGDRSXWRNIEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-23-21(25-15-16-6-9-19(26-2)14-20(16)27-3)24-12-4-5-13-28-18-10-7-17(22)8-11-18/h6-11,14H,4-5,12-13,15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine?
1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine has a molecular weight of 389.47 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine is sourced from PubChem (CID 111419743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).