1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine

C18H23FN4O2 — CID 110032208

IUPAC1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCCNc2cccc(F)c2)cc1OC
InChIInChI=1S/C18H23FN4O2/c1-24-16-8-7-15(12-17(16)25-2)23-18(20)22-10-4-9-21-14-6-3-5-13(19)11-14/h3,5-8,11-12,21H,4,9-10H2,1-2H3,(H3,20,22,23)
InChIKeyJIRTVBVZHAKNQE-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.07
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine (PubChem CID 110032208) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine
PubChem CID110032208
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCCNc2cccc(F)c2)cc1OC
InChIInChI=1S/C18H23FN4O2/c1-24-16-8-7-15(12-17(16)25-2)23-18(20)22-10-4-9-21-14-6-3-5-13(19)11-14/h3,5-8,11-12,21H,4,9-10H2,1-2H3,(H3,20,22,23)
InChIKeyJIRTVBVZHAKNQE-UHFFFAOYSA-N
XLogP3.07
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
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

2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111803382
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111088121
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111752173
1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111077608
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
1-(3,4-dimethoxyphenyl)-2-[3-(dipropylamino)propyl]guanidine
CID 111077445
2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine (CID 110032208) is 1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine is COc1ccc(N/C(N)=N/CCCNc2cccc(F)c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine?
The InChIKey is JIRTVBVZHAKNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-24-16-8-7-15(12-17(16)25-2)23-18(20)22-10-4-9-21-14-6-3-5-13(19)11-14/h3,5-8,11-12,21H,4,9-10H2,1-2H3,(H3,20,22,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine has a molecular weight of 346.41 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine is sourced from PubChem (CID 110032208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).