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

C19H21FN6 — CID 111229723

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccnc(-n2ccnc2)c1
InChIInChI=1S/C19H21FN6/c1-21-19(24-9-6-15-2-4-17(20)5-3-15)25-13-16-7-8-23-18(12-16)26-11-10-22-14-26/h2-5,7-8,10-12,14H,6,9,13H2,1H3,(H2,21,24,25)
InChIKeyIHXTVXPRMWISOJ-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.31
Rot. Bonds6

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

1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111229723) has the molecular formula C19H21FN6 and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
PubChem CID111229723
Molecular FormulaC19H21FN6
Molecular Weight352.42 g/mol
Exact Mass352.18
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccnc(-n2ccnc2)c1
InChIInChI=1S/C19H21FN6/c1-21-19(24-9-6-15-2-4-17(20)5-3-15)25-13-16-7-8-23-18(12-16)26-11-10-22-14-26/h2-5,7-8,10-12,14H,6,9,13H2,1H3,(H2,21,24,25)
InChIKeyIHXTVXPRMWISOJ-UHFFFAOYSA-N
XLogP2.31
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.31
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-[2-(4-fluorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111229870
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614953
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111230685
1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 110952946
1-(3,3-diphenylpropyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111233727
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005179
1-(3-ethoxy-4-methylpentyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111718548
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111569413
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111230379
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111625748
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230177
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 109465250

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine (CID 111229723) is 1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine is C/N=C(\NCCc1ccc(F)cc1)NCc1ccnc(-n2ccnc2)c1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is IHXTVXPRMWISOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6/c1-21-19(24-9-6-15-2-4-17(20)5-3-15)25-13-16-7-8-23-18(12-16)26-11-10-22-14-26/h2-5,7-8,10-12,14H,6,9,13H2,1H3,(H2,21,24,25).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine?
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 352.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111229723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).