tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate

C18H27F2N3O4 — CID 109495315

IUPACtert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H27F2N3O4/c1-5-21-17(23-11-15(25)27-18(2,3)4)22-10-14(24)12-6-8-13(9-7-12)26-16(19)20/h6-9,14,16,24H,5,10-11H2,1-4H3,(H2,21,22,23)
InChIKeyGVUVGYXUEJRUCB-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.22
Rot. Bonds8

About tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate

tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate (PubChem CID 109495315) has the molecular formula C18H27F2N3O4 and a molecular weight of 387.43 g/mol. Its IUPAC name is tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate
PubChem CID109495315
Molecular FormulaC18H27F2N3O4
Molecular Weight387.43 g/mol
Exact Mass387.20
IUPAC Nametert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)NCC(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H27F2N3O4/c1-5-21-17(23-11-15(25)27-18(2,3)4)22-10-14(24)12-6-8-13(9-7-12)26-16(19)20/h6-9,14,16,24H,5,10-11H2,1-4H3,(H2,21,22,23)
InChIKeyGVUVGYXUEJRUCB-UHFFFAOYSA-N
XLogP2.22
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-ethyl-2,2-dimethylpropanamide
CID 109495485
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109494948
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 109494947
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 109494862
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 109495672
2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 109495376
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109494821
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 109494880
2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate (CID 109495315) is tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate is CCN/C(=N\CC(=O)OC(C)(C)C)NCC(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate?
The InChIKey is GVUVGYXUEJRUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O4/c1-5-21-17(23-11-15(25)27-18(2,3)4)22-10-14(24)12-6-8-13(9-7-12)26-16(19)20/h6-9,14,16,24H,5,10-11H2,1-4H3,(H2,21,22,23).
What are the key properties of tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate?
tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate has a molecular weight of 387.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]acetate is sourced from PubChem (CID 109495315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).