1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine

C20H22FN5 — CID 111266461

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C20H22FN5/c1-2-22-20(24-12-16-10-6-7-11-17(16)21)25-14-19-23-13-18(26-19)15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyFABXRXZNBGGIMS-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.47
Rot. Bonds6

About 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (PubChem CID 111266461) has the molecular formula C20H22FN5 and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
PubChem CID111266461
Molecular FormulaC20H22FN5
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C20H22FN5/c1-2-22-20(24-12-16-10-6-7-11-17(16)21)25-14-19-23-13-18(26-19)15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyFABXRXZNBGGIMS-UHFFFAOYSA-N
XLogP3.47
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111902737
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111266711
1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555311
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111788339
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-hydroxy-2-methylpropyl)guanidine
CID 111267053
1-ethyl-3-(3-methoxypropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 110976421
1-ethyl-3-(3-phenoxypropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111418659
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111248428
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111592350
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110978267
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264785
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (CID 111266461) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccccc1F)NCc1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The InChIKey is FABXRXZNBGGIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5/c1-2-22-20(24-12-16-10-6-7-11-17(16)21)25-14-19-23-13-18(26-19)15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine has a molecular weight of 351.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111266461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).