2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C20H28FIN4 — CID 111810463

IUPAC2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2ccc(F)c(CN(C)C)c2)c1.I
InChIInChI=1S/C20H27FN4.HI/c1-14(2)16-6-5-7-18(11-16)24-20(22)23-12-15-8-9-19(21)17(10-15)13-25(3)4;/h5-11,14H,12-13H2,1-4H3,(H3,22,23,24);1H
InChIKeySILONAZWXWTXEZ-UHFFFAOYSA-N
MW470.37 g/mol
LogP4.56
Rot. Bonds6

About 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111810463) has the molecular formula C20H28FIN4 and a molecular weight of 470.37 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111810463
Molecular FormulaC20H28FIN4
Molecular Weight470.37 g/mol
Exact Mass470.13
IUPAC Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2ccc(F)c(CN(C)C)c2)c1.I
InChIInChI=1S/C20H27FN4.HI/c1-14(2)16-6-5-7-18(11-16)24-20(22)23-12-15-8-9-19(21)17(10-15)13-25(3)4;/h5-11,14H,12-13H2,1-4H3,(H3,22,23,24);1H
InChIKeySILONAZWXWTXEZ-UHFFFAOYSA-N
XLogP4.56
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111810517
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111810452
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111809094
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111089161
2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111063127
2-[(6-propan-2-yloxy-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111061142
2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 120602879
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111084027
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111034476
1-(3-propan-2-ylphenyl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111804461

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111810463) is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/Cc2ccc(F)c(CN(C)C)c2)c1.I.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is SILONAZWXWTXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4.HI/c1-14(2)16-6-5-7-18(11-16)24-20(22)23-12-15-8-9-19(21)17(10-15)13-25(3)4;/h5-11,14H,12-13H2,1-4H3,(H3,22,23,24);1H.
What are the key properties of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 470.37 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111810463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).