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

C16H18N4O4 — CID 118733694

IUPAC4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESCCCCNc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H18N4O4/c1-2-3-10-17-13-6-4-12(5-7-13)16(21)19-18-11-14-8-9-15(24-14)20(22)23/h4-9,11,17H,2-3,10H2,1H3,(H,19,21)/b18-11+
InChIKeyYUBNWWGURKFADA-WOJGMQOQSA-N
MW330.34 g/mol
LogP3.16
Rot. Bonds8

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

4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 118733694) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
PubChem CID118733694
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESCCCCNc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C16H18N4O4/c1-2-3-10-17-13-6-4-12(5-7-13)16(21)19-18-11-14-8-9-15(24-14)20(22)23/h4-9,11,17H,2-3,10H2,1H3,(H,19,21)/b18-11+
InChIKeyYUBNWWGURKFADA-WOJGMQOQSA-N
XLogP3.16
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
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

N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide
CID 6875690
4-[[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid
CID 6881729
N'-[(E)-(5-nitrofuran-2-yl)methylidene]-3-(4-propoxyphenyl)propanehydrazide
CID 9663344
N'-[(5-methyl-2-furyl)methylene]-3-nitrobenzohydrazide
CID 6871954
N-[2-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6893438
N'-[(5-nitro-2-furyl)methylene]benzohydrazide
CID 5331853
2-[(4-methylphenyl)amino]-N'-[(5-nitro-2-furyl)methylene]acetohydrazide
CID 5392442
3,5-Dinitro-benzoic acid (5-methyl-furan-2-ylmethylene)-hydrazide
CID 5568201
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]propanamide
CID 5772139
2-{3-nitroanilino}-N'-({5-nitro-2-furyl}methylene)acetohydrazide
CID 6872741
N'-({5-nitro-2-furyl}methylene)cyclohexanecarbohydrazide
CID 6875630
N'-{(E)-[5-(4-nitrophenyl)furan-2-yl]methylidene}-2-phenylacetohydrazide
CID 6883805

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 118733694) is 4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is CCCCNc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The InChIKey is YUBNWWGURKFADA-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-2-3-10-17-13-6-4-12(5-7-13)16(21)19-18-11-14-8-9-15(24-14)20(22)23/h4-9,11,17H,2-3,10H2,1H3,(H,19,21)/b18-11+.
What are the key properties of 4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 330.34 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 118733694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).