1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine

C17H27F2N3O — CID 109493067

IUPAC1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(F)F)NCC(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H27F2N3O/c1-5-20-16(22-11-15(18)19)21-10-14(23)12-6-8-13(9-7-12)17(2,3)4/h6-9,14-15,23H,5,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyLDMLQGQZQUDHGC-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.84
Rot. Bonds6

About 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine

1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine (PubChem CID 109493067) has the molecular formula C17H27F2N3O and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine
PubChem CID109493067
Molecular FormulaC17H27F2N3O
Molecular Weight327.42 g/mol
Exact Mass327.21
IUPAC Name1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(F)F)NCC(O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H27F2N3O/c1-5-20-16(22-11-15(18)19)21-10-14(23)12-6-8-13(9-7-12)17(2,3)4/h6-9,14-15,23H,5,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyLDMLQGQZQUDHGC-UHFFFAOYSA-N
XLogP2.84
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.84
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-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 109493117
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 109493147
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 109492874
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109493110
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 109492907
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethylurea
CID 111422305
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 109494947
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493273
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109493181
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420569
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179113

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine?
The IUPAC name of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine (CID 109493067) is 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine is CCN/C(=N\CC(F)F)NCC(O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine?
The InChIKey is LDMLQGQZQUDHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O/c1-5-20-16(22-11-15(18)19)21-10-14(23)12-6-8-13(9-7-12)17(2,3)4/h6-9,14-15,23H,5,10-11H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine?
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine has a molecular weight of 327.42 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine is sourced from PubChem (CID 109493067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).