2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide

C17H19N3O5 — CID 833741

IUPAC2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H19N3O5/c1-17(2,3)12-4-6-13(7-5-12)24-11-15(21)19-18-10-14-8-9-16(25-14)20(22)23/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyWDJRNBVUHMNTOA-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.01
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide

2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide (PubChem CID 833741) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
PubChem CID833741
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H19N3O5/c1-17(2,3)12-4-6-13(7-5-12)24-11-15(21)19-18-10-14-8-9-16(25-14)20(22)23/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyWDJRNBVUHMNTOA-UHFFFAOYSA-N
XLogP3.01
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.01
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

N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
2-(4-tert-butylphenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6898636
2-(4-tert-butylphenoxy)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 38094420
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 7355336
4-tert-butyl-N-[2-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6382765
2-(4-tert-butylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173269
4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 90675804
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 25251554
2-(4-tert-butylphenoxy)-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 25251956
2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 3097879
2-(2-fluorophenoxy)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 6911035

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide (CID 833741) is 2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide is CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide?
The InChIKey is WDJRNBVUHMNTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-17(2,3)12-4-6-13(7-5-12)24-11-15(21)19-18-10-14-8-9-16(25-14)20(22)23/h4-10H,11H2,1-3H3,(H,19,21).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide?
2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide has a molecular weight of 345.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 833741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).