1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine

C19H22FN3O4 — CID 111069968

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2cc(F)cc3c2OCOC3)cc1OC
InChIInChI=1S/C19H22FN3O4/c1-24-16-4-3-15(9-17(16)25-2)23-19(21)22-6-5-12-7-14(20)8-13-10-26-11-27-18(12)13/h3-4,7-9H,5-6,10-11H2,1-2H3,(H3,21,22,23)
InChIKeyZHNDEHMJOXRZGV-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.68
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine (PubChem CID 111069968) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
PubChem CID111069968
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2cc(F)cc3c2OCOC3)cc1OC
InChIInChI=1S/C19H22FN3O4/c1-24-16-4-3-15(9-17(16)25-2)23-19(21)22-6-5-12-7-14(20)8-13-10-26-11-27-18(12)13/h3-4,7-9H,5-6,10-11H2,1-2H3,(H3,21,22,23)
InChIKeyZHNDEHMJOXRZGV-UHFFFAOYSA-N
XLogP2.68
TPSA87.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.68
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-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
CID 119119397
2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111044381
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111069970
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
CID 119163658
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097097
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111038214
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine (CID 111069968) is 1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine is COc1ccc(N/C(N)=N/CCc2cc(F)cc3c2OCOC3)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine?
The InChIKey is ZHNDEHMJOXRZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-24-16-4-3-15(9-17(16)25-2)23-19(21)22-6-5-12-7-14(20)8-13-10-26-11-27-18(12)13/h3-4,7-9H,5-6,10-11H2,1-2H3,(H3,21,22,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine has a molecular weight of 375.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine is sourced from PubChem (CID 111069968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).