N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide

C24H20Br2N4O5 — CID 126262075

IUPACN-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)COc2c(Br)cc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2Br)cc1C
InChIInChI=1S/C24H20Br2N4O5/c1-14-6-7-18(8-15(14)2)28-22(31)13-35-23-20(25)9-16(10-21(23)26)12-27-29-24(32)17-4-3-5-19(11-17)30(33)34/h3-12H,13H2,1-2H3,(H,28,31)(H,29,32)/b27-12+
InChIKeyLSSZJXMAJUVSJJ-KKMKTNMSSA-N
MW604.26 g/mol
LogP5.52
Rot. Bonds8

About N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126262075) has the molecular formula C24H20Br2N4O5 and a molecular weight of 604.26 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
PubChem CID126262075
Molecular FormulaC24H20Br2N4O5
Molecular Weight604.26 g/mol
Exact Mass601.98
IUPAC NameN-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)COc2c(Br)cc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2Br)cc1C
InChIInChI=1S/C24H20Br2N4O5/c1-14-6-7-18(8-15(14)2)28-22(31)13-35-23-20(25)9-16(10-21(23)26)12-27-29-24(32)17-4-3-5-19(11-17)30(33)34/h3-12H,13H2,1-2H3,(H,28,31)(H,29,32)/b27-12+
InChIKeyLSSZJXMAJUVSJJ-KKMKTNMSSA-N
XLogP5.52
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.26
LogP ≤ 55.52
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-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126262860
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126278480
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126259090
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126268728
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126263280
N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
CID 126270832
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126269617
N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126265636
N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126261536
N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126257388
N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126258195
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (CID 126262075) is N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is Cc1ccc(NC(=O)COc2c(Br)cc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2Br)cc1C.
What is the InChIKey of N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is LSSZJXMAJUVSJJ-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H20Br2N4O5/c1-14-6-7-18(8-15(14)2)28-22(31)13-35-23-20(25)9-16(10-21(23)26)12-27-29-24(32)17-4-3-5-19(11-17)30(33)34/h3-12H,13H2,1-2H3,(H,28,31)(H,29,32)/b27-12+.
What are the key properties of N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 604.26 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126262075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).