2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C20H17BrN4O5 — CID 126365345

IUPAC2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCOc1ccc(-c2ccc(/C=N\NC(=O)CNc3ccc(Br)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17BrN4O5/c1-29-15-6-8-17(18(10-15)25(27)28)19-9-7-16(30-19)11-23-24-20(26)12-22-14-4-2-13(21)3-5-14/h2-11,22H,12H2,1H3,(H,24,26)/b23-11-
InChIKeyPCCZEURBCBNYME-KSEXSDGBSA-N
MW473.28 g/mol
LogP4.19
Rot. Bonds8

About 2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 126365345) has the molecular formula C20H17BrN4O5 and a molecular weight of 473.28 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID126365345
Molecular FormulaC20H17BrN4O5
Molecular Weight473.28 g/mol
Exact Mass472.04
IUPAC Name2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCOc1ccc(-c2ccc(/C=N\NC(=O)CNc3ccc(Br)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17BrN4O5/c1-29-15-6-8-17(18(10-15)25(27)28)19-9-7-16(30-19)11-23-24-20(26)12-22-14-4-2-13(21)3-5-14/h2-11,22H,12H2,1H3,(H,24,26)/b23-11-
InChIKeyPCCZEURBCBNYME-KSEXSDGBSA-N
XLogP4.19
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126338945
2-(4-chloroanilino)-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126369010
N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 6055073
2-hydroxy-4-methoxy-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126395548
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6005479
2-(2-methoxyanilino)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 50930001
N-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methoxybenzamide
CID 126152303
2-(4-bromoanilino)-N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126356740
N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-N-methylmethanamine
CID 3674969
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135678709
1-(3,4-dimethoxyphenyl)-N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 133168939
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide
CID 1118885

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 126365345) is 2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide is COc1ccc(-c2ccc(/C=N\NC(=O)CNc3ccc(Br)cc3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is PCCZEURBCBNYME-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H17BrN4O5/c1-29-15-6-8-17(18(10-15)25(27)28)19-9-7-16(30-19)11-23-24-20(26)12-22-14-4-2-13(21)3-5-14/h2-11,22H,12H2,1H3,(H,24,26)/b23-11-.
What are the key properties of 2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 473.28 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 126365345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).