2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C19H26FIN4 — CID 111810517

IUPAC2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccc(F)c(CN(C)C)c2)c1.I
InChIInChI=1S/C19H25FN4.HI/c1-13-7-14(2)9-17(8-13)23-19(21)22-11-15-5-6-18(20)16(10-15)12-24(3)4;/h5-10H,11-12H2,1-4H3,(H3,21,22,23);1H
InChIKeyCGHKVROYJJRVBL-UHFFFAOYSA-N
MW456.35 g/mol
LogP4.05
Rot. Bonds5

About 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111810517) has the molecular formula C19H26FIN4 and a molecular weight of 456.35 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111810517
Molecular FormulaC19H26FIN4
Molecular Weight456.35 g/mol
Exact Mass456.12
IUPAC Name2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccc(F)c(CN(C)C)c2)c1.I
InChIInChI=1S/C19H25FN4.HI/c1-13-7-14(2)9-17(8-13)23-19(21)22-11-15-5-6-18(20)16(10-15)12-24(3)4;/h5-10H,11-12H2,1-4H3,(H3,21,22,23);1H
InChIKeyCGHKVROYJJRVBL-UHFFFAOYSA-N
XLogP4.05
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.05
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-(3,4-dimethylphenyl)guanidine
CID 111810452
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111810463
1-(3,5-dimethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 75424535
2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111022755
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]guanidine
CID 111810530
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111100919
1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
CID 111859728
1-(3,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804275
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111048921

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111810517) is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is Cc1cc(C)cc(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-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is CGHKVROYJJRVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4.HI/c1-13-7-14(2)9-17(8-13)23-19(21)22-11-15-5-6-18(20)16(10-15)12-24(3)4;/h5-10H,11-12H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 456.35 g/mol, XLogP of 4.05, 5 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-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111810517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).