3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C18H25FIN5 — CID 111307553

IUPAC3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N(C)C)c1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C18H24FN5.HI/c1-20-18(24(4)13-14-5-7-16(19)8-6-14)22-12-15-9-10-21-17(11-15)23(2)3;/h5-11H,12-13H2,1-4H3,(H,20,22);1H
InChIKeyBJQXUIXATGBWON-UHFFFAOYSA-N
MW457.34 g/mol
LogP3.11
Rot. Bonds5

About 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111307553) has the molecular formula C18H25FIN5 and a molecular weight of 457.34 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111307553
Molecular FormulaC18H25FIN5
Molecular Weight457.34 g/mol
Exact Mass457.11
IUPAC Name3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N(C)C)c1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C18H24FN5.HI/c1-20-18(24(4)13-14-5-7-16(19)8-6-14)22-12-15-9-10-21-17(11-15)23(2)3;/h5-11H,12-13H2,1-4H3,(H,20,22);1H
InChIKeyBJQXUIXATGBWON-UHFFFAOYSA-N
XLogP3.11
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230177
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497476
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 119132066
3-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 119131427
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111307187
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111289816
1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111306738
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 86837574
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307587
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111307553) is 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1ccnc(N(C)C)c1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is BJQXUIXATGBWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5.HI/c1-20-18(24(4)13-14-5-7-16(19)8-6-14)22-12-15-9-10-21-17(11-15)23(2)3;/h5-11H,12-13H2,1-4H3,(H,20,22);1H.
What are the key properties of 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 457.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111307553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).