4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide

C21H18N4O5 — CID 3883202

IUPAC4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C21H18N4O5/c1-13-3-9-18(19(11-13)25(28)29)20-10-8-17(30-20)12-22-24-21(27)15-4-6-16(7-5-15)23-14(2)26/h3-12H,1-2H3,(H,23,26)(H,24,27)
InChIKeyOAXCFDFNJKAFQV-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.89
Rot. Bonds6

About 4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide

4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide (PubChem CID 3883202) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
PubChem CID3883202
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NN=Cc2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C21H18N4O5/c1-13-3-9-18(19(11-13)25(28)29)20-10-8-17(30-20)12-22-24-21(27)15-4-6-16(7-5-15)23-14(2)26/h3-12H,1-2H3,(H,23,26)(H,24,27)
InChIKeyOAXCFDFNJKAFQV-UHFFFAOYSA-N
XLogP3.89
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
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

4-acetamido-N-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5236886
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6005479
3-acetamido-N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 3917613
4-acetamido-N-[[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5235134
4-acetamido-N-[(Z)-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6309382
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135
N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-hydroxybenzamide
CID 9073127
N-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methoxybenzamide
CID 126152303
(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126338945
N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21229319
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126256300

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide (CID 3883202) is 4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide is CC(=O)Nc1ccc(C(=O)NN=Cc2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of 4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The InChIKey is OAXCFDFNJKAFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-13-3-9-18(19(11-13)25(28)29)20-10-8-17(30-20)12-22-24-21(27)15-4-6-16(7-5-15)23-14(2)26/h3-12H,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide has a molecular weight of 406.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 3883202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).