N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide

C24H21BrN4O5 — CID 5101307

IUPACN'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1cccc([N+](=O)[O-])c1)NN=Cc1ccccc1OCc1cccc(Br)c1
InChIInChI=1S/C24H21BrN4O5/c25-19-7-3-5-17(13-19)16-34-22-10-2-1-6-18(22)15-26-28-24(31)12-11-23(30)27-20-8-4-9-21(14-20)29(32)33/h1-10,13-15H,11-12,16H2,(H,27,30)(H,28,31)
InChIKeyLTFDEWAWNYGQCU-UHFFFAOYSA-N
MW525.36 g/mol
LogP4.81
Rot. Bonds10

About N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide

N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide (PubChem CID 5101307) has the molecular formula C24H21BrN4O5 and a molecular weight of 525.36 g/mol. Its IUPAC name is N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide.

Molecular Properties

Compound NameN'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide
PubChem CID5101307
Molecular FormulaC24H21BrN4O5
Molecular Weight525.36 g/mol
Exact Mass524.07
IUPAC NameN'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1cccc([N+](=O)[O-])c1)NN=Cc1ccccc1OCc1cccc(Br)c1
InChIInChI=1S/C24H21BrN4O5/c25-19-7-3-5-17(13-19)16-34-22-10-2-1-6-18(22)15-26-28-24(31)12-11-23(30)27-20-8-4-9-21(14-20)29(32)33/h1-10,13-15H,11-12,16H2,(H,27,30)(H,28,31)
InChIKeyLTFDEWAWNYGQCU-UHFFFAOYSA-N
XLogP4.81
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.36
LogP ≤ 54.81
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

N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 135420190
N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6262708
N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
CID 135796257
2-(4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 71950825
N-(4-iodophenyl)-N'-[(E)-(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 46502393
N-(4-methylphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3289635
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide
CID 126271040
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 4009755
3-hydroxy-N-[[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]naphthalene-2-carboxamide
CID 5137761
2-[(3-bromophenyl)methoxy]-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 71960184
2-(3-bromophenoxy)-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190475
N-[[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 1497044

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide?
The IUPAC name of N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide (CID 5101307) is N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide.
What is the SMILES notation for N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide?
The canonical SMILES for N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide is O=C(CCC(=O)Nc1cccc([N+](=O)[O-])c1)NN=Cc1ccccc1OCc1cccc(Br)c1.
What is the InChIKey of N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide?
The InChIKey is LTFDEWAWNYGQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O5/c25-19-7-3-5-17(13-19)16-34-22-10-2-1-6-18(22)15-26-28-24(31)12-11-23(30)27-20-8-4-9-21(14-20)29(32)33/h1-10,13-15H,11-12,16H2,(H,27,30)(H,28,31).
What are the key properties of N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide?
N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide has a molecular weight of 525.36 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide is sourced from PubChem (CID 5101307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).