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

C22H25F2N5 — CID 111357016

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25F2N5/c1-2-25-22(28-16-20-26-13-14-29(20)21(23)24)27-15-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19,21H,2,15-16H2,1H3,(H2,25,27,28)
InChIKeyZGZZNSDHRAWKSS-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.17
Rot. Bonds8

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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine (PubChem CID 111357016) has the molecular formula C22H25F2N5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine
PubChem CID111357016
Molecular FormulaC22H25F2N5
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25F2N5/c1-2-25-22(28-16-20-26-13-14-29(20)21(23)24)27-15-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19,21H,2,15-16H2,1H3,(H2,25,27,28)
InChIKeyZGZZNSDHRAWKSS-UHFFFAOYSA-N
XLogP4.17
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.17
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-(3,3-diphenylpropyl)-3-ethylguanidine
CID 111233663
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,3-diphenylpropyl)-3-ethylguanidine;hydroiodide
CID 109389612
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111357170
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-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491581
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493871
1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 110944014
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-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021166
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276891
1-cyclohexyl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
CID 110957619
1-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111775325

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine (CID 111357016) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine is CCN/C(=N\Cc1nccn1C(F)F)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine?
The InChIKey is ZGZZNSDHRAWKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5/c1-2-25-22(28-16-20-26-13-14-29(20)21(23)24)27-15-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19,21H,2,15-16H2,1H3,(H2,25,27,28).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine has a molecular weight of 397.47 g/mol, XLogP of 4.17, 8 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-(2,2-diphenylethyl)-3-ethylguanidine is sourced from PubChem (CID 111357016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).