2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C22H19BrN4O4 — CID 126389209

IUPAC2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CNc1ccccc1)N/N=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C22H19BrN4O4/c23-20-12-17(13-25-26-22(28)14-24-18-4-2-1-3-5-18)8-11-21(20)31-15-16-6-9-19(10-7-16)27(29)30/h1-13,24H,14-15H2,(H,26,28)/b25-13-
InChIKeyDTFGNICJKYOADX-MXAYSNPKSA-N
MW483.32 g/mol
LogP4.50
Rot. Bonds9

About 2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126389209) has the molecular formula C22H19BrN4O4 and a molecular weight of 483.32 g/mol. Its IUPAC name is 2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID126389209
Molecular FormulaC22H19BrN4O4
Molecular Weight483.32 g/mol
Exact Mass482.06
IUPAC Name2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CNc1ccccc1)N/N=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C22H19BrN4O4/c23-20-12-17(13-25-26-22(28)14-24-18-4-2-1-3-5-18)8-11-21(20)31-15-16-6-9-19(10-7-16)27(29)30/h1-13,24H,14-15H2,(H,26,28)/b25-13-
InChIKeyDTFGNICJKYOADX-MXAYSNPKSA-N
XLogP4.50
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 54.50
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

2-anilino-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126380906
2-anilino-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126389668
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126361897
2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126371268
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378663
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 5206383
N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126232013
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloroanilino)acetamide
CID 126367878
N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126391002
N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide
CID 126057498
N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5187387

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126389209) is 2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CNc1ccccc1)N/N=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of 2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is DTFGNICJKYOADX-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H19BrN4O4/c23-20-12-17(13-25-26-22(28)14-24-18-4-2-1-3-5-18)8-11-21(20)31-15-16-6-9-19(10-7-16)27(29)30/h1-13,24H,14-15H2,(H,26,28)/b25-13-.
What are the key properties of 2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 483.32 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126389209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).