2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide

C17H19N3O5 — CID 7355336

IUPAC2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
SMILESCC[C@H](C)c1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H19N3O5/c1-3-12(2)13-4-6-14(7-5-13)24-11-16(21)19-18-10-15-8-9-17(25-15)20(22)23/h4-10,12H,3,11H2,1-2H3,(H,19,21)/b18-10+/t12-/m0/s1
InChIKeyYTLXFSSNMYUILW-NNLQFVHNSA-N
MW345.36 g/mol
LogP3.23
Rot. Bonds8

About 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide

2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide (PubChem CID 7355336) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
PubChem CID7355336
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
SMILESCC[C@H](C)c1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H19N3O5/c1-3-12(2)13-4-6-14(7-5-13)24-11-16(21)19-18-10-15-8-9-17(25-15)20(22)23/h4-10,12H,3,11H2,1-2H3,(H,19,21)/b18-10+/t12-/m0/s1
InChIKeyYTLXFSSNMYUILW-NNLQFVHNSA-N
XLogP3.23
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 833741
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-2-[4-[(2R)-pentan-2-yl]phenoxy]acetamide
CID 40536060
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(4,5-dibromofuran-2-yl)methylideneamino]acetamide
CID 41338895
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135876553
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-[4-[(2R)-pentan-2-yl]phenoxy]acetamide
CID 5499286
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 41338902
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
CID 7357538
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579298
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 90675804
2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135643748

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide (CID 7355336) is 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide is CC[C@H](C)c1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?
The InChIKey is YTLXFSSNMYUILW-NNLQFVHNSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-3-12(2)13-4-6-14(7-5-13)24-11-16(21)19-18-10-15-8-9-17(25-15)20(22)23/h4-10,12H,3,11H2,1-2H3,(H,19,21)/b18-10+/t12-/m0/s1.
What are the key properties of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide has a molecular weight of 345.36 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 7355336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).