N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide

C23H19BrN4O6 — CID 126275043

IUPACN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C23H19BrN4O6/c1-33-20-12-15(13-25-27-23(30)16-7-9-18(10-8-16)28(31)32)11-19(24)22(20)34-14-21(29)26-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,29)(H,27,30)/b25-13+
InChIKeyYZGAJFHRBCPXFA-DHRITJCHSA-N
MW527.33 g/mol
LogP4.15
Rot. Bonds9

About N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide

N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 126275043) has the molecular formula C23H19BrN4O6 and a molecular weight of 527.33 g/mol. Its IUPAC name is N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
PubChem CID126275043
Molecular FormulaC23H19BrN4O6
Molecular Weight527.33 g/mol
Exact Mass526.05
IUPAC NameN-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C23H19BrN4O6/c1-33-20-12-15(13-25-27-23(30)16-7-9-18(10-8-16)28(31)32)11-19(24)22(20)34-14-21(29)26-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,29)(H,27,30)/b25-13+
InChIKeyYZGAJFHRBCPXFA-DHRITJCHSA-N
XLogP4.15
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.33
LogP ≤ 54.15
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

N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126383357
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126262860
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126269814
N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126382340
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126255697
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418
N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 4257932
2-[2-bromo-6-methoxy-4-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126224623
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126268728
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide (CID 126275043) is N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide is COc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is YZGAJFHRBCPXFA-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19BrN4O6/c1-33-20-12-15(13-25-27-23(30)16-7-9-18(10-8-16)28(31)32)11-19(24)22(20)34-14-21(29)26-17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,29)(H,27,30)/b25-13+.
What are the key properties of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide?
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 527.33 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 126275043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).