1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide

C19H26FIN4O2 — CID 111077608

IUPAC1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCN(C)c2ccccc2F)cc1OC.I
InChIInChI=1S/C19H25FN4O2.HI/c1-24(16-8-5-4-7-15(16)20)12-6-11-22-19(21)23-14-9-10-17(25-2)18(13-14)26-3;/h4-5,7-10,13H,6,11-12H2,1-3H3,(H3,21,22,23);1H
InChIKeyNOBNILQYCNHTNB-UHFFFAOYSA-N
MW488.35 g/mol
LogP3.71
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide (PubChem CID 111077608) has the molecular formula C19H26FIN4O2 and a molecular weight of 488.35 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
PubChem CID111077608
Molecular FormulaC19H26FIN4O2
Molecular Weight488.35 g/mol
Exact Mass488.11
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCN(C)c2ccccc2F)cc1OC.I
InChIInChI=1S/C19H25FN4O2.HI/c1-24(16-8-5-4-7-15(16)20)12-6-11-22-19(21)23-14-9-10-17(25-2)18(13-14)26-3;/h4-5,7-10,13H,6,11-12H2,1-3H3,(H3,21,22,23);1H
InChIKeyNOBNILQYCNHTNB-UHFFFAOYSA-N
XLogP3.71
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029939
1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066486
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
2-[3-(2-fluoro-N-methylanilino)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 111077598
1-(3,4-dimethoxyphenyl)-2-[3-(dipropylamino)propyl]guanidine
CID 111077445
2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111078731
2-[3-(2-fluoro-N-methylanilino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111077592
1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111083550
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine
CID 110032208
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide (CID 111077608) is 1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCN(C)c2ccccc2F)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide?
The InChIKey is NOBNILQYCNHTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2.HI/c1-24(16-8-5-4-7-15(16)20)12-6-11-22-19(21)23-14-9-10-17(25-2)18(13-14)26-3;/h4-5,7-10,13H,6,11-12H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide has a molecular weight of 488.35 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111077608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).