1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine

C17H20FN3O2 — CID 111031502

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2ccccc2F)cc1OC
InChIInChI=1S/C17H20FN3O2/c1-22-15-8-7-13(11-16(15)23-2)21-17(19)20-10-9-12-5-3-4-6-14(12)18/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21)
InChIKeyFLXDCCLRVHIHRF-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.81
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine (PubChem CID 111031502) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
PubChem CID111031502
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2ccccc2F)cc1OC
InChIInChI=1S/C17H20FN3O2/c1-22-15-8-7-13(11-16(15)23-2)21-17(19)20-10-9-12-5-3-4-6-14(12)18/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21)
InChIKeyFLXDCCLRVHIHRF-UHFFFAOYSA-N
XLogP2.81
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.81
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-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111031471
2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111044381
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-(3-chloro-4-methoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111032792
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
CID 111069968
1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111077608
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-phenylguanidine
CID 110917300
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111045422
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111801626

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine (CID 111031502) is 1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine is COc1ccc(N/C(N)=N/CCc2ccccc2F)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine?
The InChIKey is FLXDCCLRVHIHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-22-15-8-7-13(11-16(15)23-2)21-17(19)20-10-9-12-5-3-4-6-14(12)18/h3-8,11H,9-10H2,1-2H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine has a molecular weight of 317.36 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111031502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).