N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C22H17BrFN3O4 — CID 126232013

IUPACN-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C22H17BrFN3O4/c23-20-11-16(13-25-26-22(28)12-15-4-7-18(24)8-5-15)6-9-21(20)31-14-17-2-1-3-19(10-17)27(29)30/h1-11,13H,12,14H2,(H,26,28)/b25-13+
InChIKeyLPLYJVPFTFDTKB-DHRITJCHSA-N
MW486.30 g/mol
LogP4.77
Rot. Bonds8

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

N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126232013) has the molecular formula C22H17BrFN3O4 and a molecular weight of 486.30 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126232013
Molecular FormulaC22H17BrFN3O4
Molecular Weight486.30 g/mol
Exact Mass485.04
IUPAC NameN-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C22H17BrFN3O4/c23-20-11-16(13-25-26-22(28)12-15-4-7-18(24)8-5-15)6-9-21(20)31-14-17-2-1-3-19(10-17)27(29)30/h1-11,13H,12,14H2,(H,26,28)/b25-13+
InChIKeyLPLYJVPFTFDTKB-DHRITJCHSA-N
XLogP4.77
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245549
N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126198633
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
2-anilino-N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126389209
[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 4179094
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 3561561
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375829
2-(4-nitrophenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4525378
2-(4-fluorophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126229463
2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126258117
4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195826

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126232013) is N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is LPLYJVPFTFDTKB-DHRITJCHSA-N. The full InChI is InChI=1S/C22H17BrFN3O4/c23-20-11-16(13-25-26-22(28)12-15-4-7-18(24)8-5-15)6-9-21(20)31-14-17-2-1-3-19(10-17)27(29)30/h1-11,13H,12,14H2,(H,26,28)/b25-13+.
What are the key properties of N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 486.30 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126232013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).