1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine

C18H23FN4 — CID 111839899

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(C)nc1)NCCc1cccc(F)c1
InChIInChI=1S/C18H23FN4/c1-14-6-7-16(13-23-14)9-11-22-18(20-2)21-10-8-15-4-3-5-17(19)12-15/h3-7,12-13H,8-11H2,1-2H3,(H2,20,21,22)
InChIKeyRQVGULODUDKVHB-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.48
Rot. Bonds6

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine (PubChem CID 111839899) has the molecular formula C18H23FN4 and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
PubChem CID111839899
Molecular FormulaC18H23FN4
Molecular Weight314.41 g/mol
Exact Mass314.19
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(C)nc1)NCCc1cccc(F)c1
InChIInChI=1S/C18H23FN4/c1-14-6-7-16(13-23-14)9-11-22-18(20-2)21-10-8-15-4-3-5-17(19)12-15/h3-7,12-13H,8-11H2,1-2H3,(H2,20,21,22)
InChIKeyRQVGULODUDKVHB-UHFFFAOYSA-N
XLogP2.48
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.48
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'}

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Related Compounds

2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-(2-phenylethyl)guanidine
CID 111834921
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 109475803
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473251
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111837708
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111519028
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111395083
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111786979
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111837838
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111395008
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111395082

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine (CID 111839899) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine is C/N=C(\NCCc1ccc(C)nc1)NCCc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The InChIKey is RQVGULODUDKVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4/c1-14-6-7-16(13-23-14)9-11-22-18(20-2)21-10-8-15-4-3-5-17(19)12-15/h3-7,12-13H,8-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine has a molecular weight of 314.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 111839899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).