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

C18H24FN5 — CID 119132066

IUPAC3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1cccnc1N(C)C)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C18H24FN5/c1-20-18(24(4)13-14-7-9-16(19)10-8-14)22-12-15-6-5-11-21-17(15)23(2)3/h5-11H,12-13H2,1-4H3,(H,20,22)
InChIKeyIUTHZNRSKSHKNE-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.49
Rot. Bonds5

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

3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine (PubChem CID 119132066) has the molecular formula C18H24FN5 and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
PubChem CID119132066
Molecular FormulaC18H24FN5
Molecular Weight329.42 g/mol
Exact Mass329.20
IUPAC Name3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1cccnc1N(C)C)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C18H24FN5/c1-20-18(24(4)13-14-7-9-16(19)10-8-14)22-12-15-6-5-11-21-17(15)23(2)3/h5-11H,12-13H2,1-4H3,(H,20,22)
InChIKeyIUTHZNRSKSHKNE-UHFFFAOYSA-N
XLogP2.49
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.49
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'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293586
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111274762
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294464
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307553
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111293359
1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 110950380
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307587
3-[2-(2-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307465
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111307826
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)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine (CID 119132066) is 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCc1cccnc1N(C)C)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is IUTHZNRSKSHKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5/c1-20-18(24(4)13-14-7-9-16(19)10-8-14)22-12-15-6-5-11-21-17(15)23(2)3/h5-11H,12-13H2,1-4H3,(H,20,22).
What are the key properties of 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine?
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 329.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 119132066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).