N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide

C20H28FN5O2 — CID 111385862

IUPACN-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H28FN5O2/c1-5-22-19(24-12-17(27)26-20(2,3)4)23-11-10-16-13-28-18(25-16)14-6-8-15(21)9-7-14/h6-9,13H,5,10-12H2,1-4H3,(H,26,27)(H2,22,23,24)
InChIKeyNQINGKHBGSBUMB-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.49
Rot. Bonds7

About N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide

N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide (PubChem CID 111385862) has the molecular formula C20H28FN5O2 and a molecular weight of 389.48 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide
PubChem CID111385862
Molecular FormulaC20H28FN5O2
Molecular Weight389.48 g/mol
Exact Mass389.22
IUPAC NameN-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H28FN5O2/c1-5-22-19(24-12-17(27)26-20(2,3)4)23-11-10-16-13-28-18(25-16)14-6-8-15(21)9-7-14/h6-9,13H,5,10-12H2,1-4H3,(H,26,27)(H2,22,23,24)
InChIKeyNQINGKHBGSBUMB-UHFFFAOYSA-N
XLogP2.49
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-tert-butyl-2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382972
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711413
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110941717
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine
CID 110978729
N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111942342
N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111518750
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978728
2-(3-ethoxypropyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111223072
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419071
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111623702
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351443

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide (CID 111385862) is N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide?
The InChIKey is NQINGKHBGSBUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O2/c1-5-22-19(24-12-17(27)26-20(2,3)4)23-11-10-16-13-28-18(25-16)14-6-8-15(21)9-7-14/h6-9,13H,5,10-12H2,1-4H3,(H,26,27)(H2,22,23,24).
What are the key properties of N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide?
N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide has a molecular weight of 389.48 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide is sourced from PubChem (CID 111385862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).