1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine

C21H28FN3O4 — CID 111678452

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1OC)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C21H28FN3O4/c1-14(29-17-9-7-16(22)8-10-17)12-24-21(23-2)25-13-15-6-11-18(26-3)20(28-5)19(15)27-4/h6-11,14H,12-13H2,1-5H3,(H2,23,24,25)
InChIKeyOKFUNBGQLBUZFG-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.98
Rot. Bonds9

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine (PubChem CID 111678452) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
PubChem CID111678452
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1OC)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C21H28FN3O4/c1-14(29-17-9-7-16(22)8-10-17)12-24-21(23-2)25-13-15-6-11-18(26-3)20(28-5)19(15)27-4/h6-11,14H,12-13H2,1-5H3,(H2,23,24,25)
InChIKeyOKFUNBGQLBUZFG-UHFFFAOYSA-N
XLogP2.98
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677664
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111685798
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxypropyl)guanidine
CID 111788165
1-[2-(4-fluorophenoxy)propyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111678298
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109445937
1-[2-(3-fluorophenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111503099
1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111677931
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
2-methyl-1-(4-methylpentyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111943194
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111678080
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111970589
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111678241

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine (CID 111678452) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine is C/N=C(/NCc1ccc(OC)c(OC)c1OC)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The InChIKey is OKFUNBGQLBUZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4/c1-14(29-17-9-7-16(22)8-10-17)12-24-21(23-2)25-13-15-6-11-18(26-3)20(28-5)19(15)27-4/h6-11,14H,12-13H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine has a molecular weight of 405.47 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111678452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).