4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C16H17N3O5 — CID 90675804

IUPAC4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESCCCCOc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H17N3O5/c1-2-3-10-23-13-6-4-12(5-7-13)16(20)18-17-11-14-8-9-15(24-14)19(21)22/h4-9,11H,2-3,10H2,1H3,(H,18,20)/b17-11+
InChIKeyFXPNWGZCVOGPHL-GZTJUZNOSA-N
MW331.33 g/mol
LogP3.13
Rot. Bonds8

About 4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 90675804) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
PubChem CID90675804
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESCCCCOc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H17N3O5/c1-2-3-10-23-13-6-4-12(5-7-13)16(20)18-17-11-14-8-9-15(24-14)19(21)22/h4-9,11H,2-3,10H2,1H3,(H,18,20)/b17-11+
InChIKeyFXPNWGZCVOGPHL-GZTJUZNOSA-N
XLogP3.13
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-ethoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 769775
4-[(4-ethoxyphenyl)sulfonylamino]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 6901877
4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 172987811
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
2-(4-tert-butylphenoxy)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 833741
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide
CID 133169510
butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate
CID 134124807
4-ethoxy-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 6288022
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 7355336
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
3-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 5404081

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 90675804) is 4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is CCCCOc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The InChIKey is FXPNWGZCVOGPHL-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-2-3-10-23-13-6-4-12(5-7-13)16(20)18-17-11-14-8-9-15(24-14)19(21)22/h4-9,11H,2-3,10H2,1H3,(H,18,20)/b17-11+.
What are the key properties of 4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 331.33 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 90675804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).