N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide

C23H19BrN4O5 — CID 126270335

IUPACN-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
SMILESCc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C23H19BrN4O5/c1-15-4-2-3-5-20(15)26-22(29)14-33-21-11-6-16(12-19(21)24)13-25-27-23(30)17-7-9-18(10-8-17)28(31)32/h2-13H,14H2,1H3,(H,26,29)(H,27,30)/b25-13+
InChIKeyNISNFHUNQPSWMY-DHRITJCHSA-N
MW511.33 g/mol
LogP4.45
Rot. Bonds8

About N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide

N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 126270335) has the molecular formula C23H19BrN4O5 and a molecular weight of 511.33 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
PubChem CID126270335
Molecular FormulaC23H19BrN4O5
Molecular Weight511.33 g/mol
Exact Mass510.05
IUPAC NameN-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
SMILESCc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C23H19BrN4O5/c1-15-4-2-3-5-20(15)26-22(29)14-33-21-11-6-16(12-19(21)24)13-25-27-23(30)17-7-9-18(10-8-17)28(31)32/h2-13H,14H2,1H3,(H,26,29)(H,27,30)/b25-13+
InChIKeyNISNFHUNQPSWMY-DHRITJCHSA-N
XLogP4.45
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.33
LogP ≤ 54.45
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-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126271725
N-[(E)-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126254828
N-[(E)-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126263395
N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506652
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126259090
4-methoxy-N-[(E)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126015220
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267673
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide
CID 126057498
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126275043
2-[2-ethoxy-4-[(Z)-[[2-(4-nitrophenyl)sulfanylacetyl]hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126020544
4-bromo-N-[(E)-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126278180

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide (CID 126270335) is N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide is Cc1ccccc1NC(=O)COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is NISNFHUNQPSWMY-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19BrN4O5/c1-15-4-2-3-5-20(15)26-22(29)14-33-21-11-6-16(12-19(21)24)13-25-27-23(30)17-7-9-18(10-8-17)28(31)32/h2-13H,14H2,1H3,(H,26,29)(H,27,30)/b25-13+.
What are the key properties of N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 511.33 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 126270335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).