1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine

C20H23FN6 — CID 111230685

IUPAC1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H23FN6/c1-2-23-20(25-10-7-16-3-5-18(21)6-4-16)26-14-17-8-9-24-19(13-17)27-12-11-22-15-27/h3-6,8-9,11-13,15H,2,7,10,14H2,1H3,(H2,23,25,26)
InChIKeyITDFHTSGSHTQEE-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.70
Rot. Bonds7

About 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111230685) has the molecular formula C20H23FN6 and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111230685
Molecular FormulaC20H23FN6
Molecular Weight366.44 g/mol
Exact Mass366.20
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H23FN6/c1-2-23-20(25-10-7-16-3-5-18(21)6-4-16)26-14-17-8-9-24-19(13-17)27-12-11-22-15-27/h3-6,8-9,11-13,15H,2,7,10,14H2,1H3,(H2,23,25,26)
InChIKeyITDFHTSGSHTQEE-UHFFFAOYSA-N
XLogP2.70
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295951
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613734
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-(3-methylbutyl)guanidine
CID 110977717
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111229723
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549293
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111229053
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111266846
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111717929
1-ethyl-3-(furan-2-ylmethyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110937670
1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111127875
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109470851
1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268424

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111230685) is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is ITDFHTSGSHTQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6/c1-2-23-20(25-10-7-16-3-5-18(21)6-4-16)26-14-17-8-9-24-19(13-17)27-12-11-22-15-27/h3-6,8-9,11-13,15H,2,7,10,14H2,1H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 366.44 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111230685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).