2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine

C23H27F2N5 — CID 111233663

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27F2N5/c1-2-26-23(29-17-21-27-15-16-30(21)22(24)25)28-14-13-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-16,20,22H,2,13-14,17H2,1H3,(H2,26,28,29)
InChIKeyYCFPHDPJWASDGX-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.56
Rot. Bonds9

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine (PubChem CID 111233663) has the molecular formula C23H27F2N5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine
PubChem CID111233663
Molecular FormulaC23H27F2N5
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27F2N5/c1-2-26-23(29-17-21-27-15-16-30(21)22(24)25)28-14-13-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-16,20,22H,2,13-14,17H2,1H3,(H2,26,28,29)
InChIKeyYCFPHDPJWASDGX-UHFFFAOYSA-N
XLogP4.56
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.56
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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine
CID 111357016
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,3-diphenylpropyl)-3-ethylguanidine;hydroiodide
CID 109389612
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276891
1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 110944014
1-cyclohexyl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110957619
1-(3,3-diphenylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111233679
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401250
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851519
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685110
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464352
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955705
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464351

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine (CID 111233663) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine is CCN/C(=N\Cc1nccn1C(F)F)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine?
The InChIKey is YCFPHDPJWASDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5/c1-2-26-23(29-17-21-27-15-16-30(21)22(24)25)28-14-13-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-16,20,22H,2,13-14,17H2,1H3,(H2,26,28,29).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine has a molecular weight of 411.50 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine is sourced from PubChem (CID 111233663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).