1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C21H25FIN3O2 — CID 111846774

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC#CCOc1cc(CN/C(=N/C)NCc2ccc(C)c(F)c2)ccc1OC.I
InChIInChI=1S/C21H24FN3O2.HI/c1-5-10-27-20-12-17(8-9-19(20)26-4)14-25-21(23-3)24-13-16-7-6-15(2)18(22)11-16;/h1,6-9,11-12H,10,13-14H2,2-4H3,(H2,23,24,25);1H
InChIKeyCBIDJFYUJZYYRR-UHFFFAOYSA-N
MW497.35 g/mol
LogP3.64
Rot. Bonds7

About 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111846774) has the molecular formula C21H25FIN3O2 and a molecular weight of 497.35 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111846774
Molecular FormulaC21H25FIN3O2
Molecular Weight497.35 g/mol
Exact Mass497.10
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC#CCOc1cc(CN/C(=N/C)NCc2ccc(C)c(F)c2)ccc1OC.I
InChIInChI=1S/C21H24FN3O2.HI/c1-5-10-27-20-12-17(8-9-19(20)26-4)14-25-21(23-3)24-13-16-7-6-15(2)18(22)11-16;/h1,6-9,11-12H,10,13-14H2,2-4H3,(H2,23,24,25);1H
InChIKeyCBIDJFYUJZYYRR-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 53.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111132472
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978713
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111846654
1-(3-butoxypropyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111240322
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002149
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611083
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628332
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856476
1-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111355519
N-tert-butyl-2-[[N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384754
1-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111355520
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216563

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111846774) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C#CCOc1cc(CN/C(=N/C)NCc2ccc(C)c(F)c2)ccc1OC.I.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is CBIDJFYUJZYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2.HI/c1-5-10-27-20-12-17(8-9-19(20)26-4)14-25-21(23-3)24-13-16-7-6-15(2)18(22)11-16;/h1,6-9,11-12H,10,13-14H2,2-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 497.35 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111846774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).