1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine

C17H24FN5 — CID 111180375

IUPAC1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCC(C)C
InChIInChI=1S/C17H24FN5/c1-4-20-17(21-10-13(2)3)22-11-14-5-6-16(15(18)9-14)23-8-7-19-12-23/h5-9,12-13H,4,10-11H2,1-3H3,(H2,20,21,22)
InChIKeyKZFJTGXWCQHRTO-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.72
Rot. Bonds6

About 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine

1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine (PubChem CID 111180375) has the molecular formula C17H24FN5 and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine
PubChem CID111180375
Molecular FormulaC17H24FN5
Molecular Weight317.41 g/mol
Exact Mass317.20
IUPAC Name1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCC(C)C
InChIInChI=1S/C17H24FN5/c1-4-20-17(21-10-13(2)3)22-11-14-5-6-16(15(18)9-14)23-8-7-19-12-23/h5-9,12-13H,4,10-11H2,1-3H3,(H2,20,21,22)
InChIKeyKZFJTGXWCQHRTO-UHFFFAOYSA-N
XLogP2.72
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.72
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-imidazol-1-ylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704421
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111129985
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111868088
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111702327
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235450
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586769
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011458
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111213727
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216258
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111535010
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111261217
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111595013

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine (CID 111180375) is 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCC(C)C.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine?
The InChIKey is KZFJTGXWCQHRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5/c1-4-20-17(21-10-13(2)3)22-11-14-5-6-16(15(18)9-14)23-8-7-19-12-23/h5-9,12-13H,4,10-11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine?
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine has a molecular weight of 317.41 g/mol, XLogP of 2.72, 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-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111180375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).