1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine

C19H28FN5 — CID 111000449

IUPAC1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NC(C)C(C)C
InChIInChI=1S/C19H28FN5/c1-6-21-19(24-14(4)13(2)3)23-12-16-7-8-18(17(20)11-16)25-10-9-22-15(25)5/h7-11,13-14H,6,12H2,1-5H3,(H2,21,23,24)
InChIKeyJCTOQHVJMCHWGS-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.42
Rot. Bonds6

About 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine

1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111000449) has the molecular formula C19H28FN5 and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
PubChem CID111000449
Molecular FormulaC19H28FN5
Molecular Weight345.47 g/mol
Exact Mass345.23
IUPAC Name1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NC(C)C(C)C
InChIInChI=1S/C19H28FN5/c1-6-21-19(24-14(4)13(2)3)23-12-16-7-8-18(17(20)11-16)25-10-9-22-15(25)5/h7-11,13-14H,6,12H2,1-5H3,(H2,21,23,24)
InChIKeyJCTOQHVJMCHWGS-UHFFFAOYSA-N
XLogP3.42
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
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-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319060
1-(3-ethoxypropyl)-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
CID 111224811
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586337
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266772
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611020
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110967740
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111182678
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111715960
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967739
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182677
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013300
N-[2-[[N-ethyl-N'-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927266

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine (CID 111000449) is 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NC(C)C(C)C.
What is the InChIKey of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is JCTOQHVJMCHWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5/c1-6-21-19(24-14(4)13(2)3)23-12-16-7-8-18(17(20)11-16)25-10-9-22-15(25)5/h7-11,13-14H,6,12H2,1-5H3,(H2,21,23,24).
What are the key properties of 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine?
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 345.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111000449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).