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

C16H22FN5 — CID 111079935

IUPAC2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCc1nccn1-c1ccc(C/N=C(\N)NCC(C)C)cc1F
InChIInChI=1S/C16H22FN5/c1-11(2)9-20-16(18)21-10-13-4-5-15(14(17)8-13)22-7-6-19-12(22)3/h4-8,11H,9-10H2,1-3H3,(H3,18,20,21)
InChIKeyDVNPCJBYQALKJR-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.38
Rot. Bonds5

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

2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111079935) has the molecular formula C16H22FN5 and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID111079935
Molecular FormulaC16H22FN5
Molecular Weight303.39 g/mol
Exact Mass303.19
IUPAC Name2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCc1nccn1-c1ccc(C/N=C(\N)NCC(C)C)cc1F
InChIInChI=1S/C16H22FN5/c1-11(2)9-20-16(18)21-10-13-4-5-15(14(17)8-13)22-7-6-19-12(22)3/h4-8,11H,9-10H2,1-3H3,(H3,18,20,21)
InChIKeyDVNPCJBYQALKJR-UHFFFAOYSA-N
XLogP2.38
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.38
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-(cyclobutylmethyl)-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111079972
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 55133745
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000449
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111038501
2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721416
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319060
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111804379
3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide
CID 120503327
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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013300
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-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266772

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine (CID 111079935) is 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine is Cc1nccn1-c1ccc(C/N=C(\N)NCC(C)C)cc1F.
What is the InChIKey of 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is DVNPCJBYQALKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5/c1-11(2)9-20-16(18)21-10-13-4-5-15(14(17)8-13)22-7-6-19-12(22)3/h4-8,11H,9-10H2,1-3H3,(H3,18,20,21).
What are the key properties of 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine?
2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 303.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111079935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).