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

C20H26FN3O3 — CID 111677664

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)cc1OC)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H26FN3O3/c1-14(27-17-9-6-16(21)7-10-17)12-23-20(22-2)24-13-15-5-8-18(25-3)11-19(15)26-4/h5-11,14H,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyYLKVWQVVDFOLAE-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.98
Rot. Bonds8

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

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111677664) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111677664
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)cc1OC)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H26FN3O3/c1-14(27-17-9-6-16(21)7-10-17)12-23-20(22-2)24-13-15-5-8-18(25-3)11-19(15)26-4/h5-11,14H,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyYLKVWQVVDFOLAE-UHFFFAOYSA-N
XLogP2.98
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111678452
1-[2-(3-fluorophenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111503099
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxypropyl)guanidine
CID 111788165
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109445937
1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine
CID 111419743
1-[2-(4-fluorophenoxy)propyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111678298
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine
CID 111879249
1-[(3-bromo-5-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111878711
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111503100
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111988816
1-[2-(4-chlorophenoxy)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445368

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (CID 111677664) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(/NCc1ccc(OC)cc1OC)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is YLKVWQVVDFOLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-14(27-17-9-6-16(21)7-10-17)12-23-20(22-2)24-13-15-5-8-18(25-3)11-19(15)26-4/h5-11,14H,12-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 375.44 g/mol, XLogP of 2.98, 8 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-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111677664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).