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

C20H21F2N5 — CID 111902737

IUPAC2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C20H21F2N5/c1-2-23-20(25-11-15-10-16(21)8-9-17(15)22)26-13-19-24-12-18(27-19)14-6-4-3-5-7-14/h3-10,12H,2,11,13H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyDFNGDDFKAJESIF-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.61
Rot. Bonds6

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

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (PubChem CID 111902737) has the molecular formula C20H21F2N5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
PubChem CID111902737
Molecular FormulaC20H21F2N5
Molecular Weight369.42 g/mol
Exact Mass369.18
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C20H21F2N5/c1-2-23-20(25-11-15-10-16(21)8-9-17(15)22)26-13-19-24-12-18(27-19)14-6-4-3-5-7-14/h3-10,12H,2,11,13H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyDFNGDDFKAJESIF-UHFFFAOYSA-N
XLogP3.61
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.61
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

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111266461
1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555311
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111266711
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111888582
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111877888
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901616
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111233212
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417142
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111901586
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 111903315
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (CID 111902737) is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCc1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The InChIKey is DFNGDDFKAJESIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5/c1-2-23-20(25-11-15-10-16(21)8-9-17(15)22)26-13-19-24-12-18(27-19)14-6-4-3-5-7-14/h3-10,12H,2,11,13H2,1H3,(H,24,27)(H2,23,25,26).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine has a molecular weight of 369.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111902737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).