N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide

C24H21BrClN3O4 — CID 126197913

IUPACN-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H21BrClN3O4/c1-15-3-9-19(10-4-15)28-23(30)14-33-22-12-20(25)17(11-21(22)32-2)13-27-29-24(31)16-5-7-18(26)8-6-16/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13-
InChIKeyKQVPPCCATCTTQM-WKIKZPBSSA-N
MW530.81 g/mol
LogP5.20
Rot. Bonds8

About N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide

N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide (PubChem CID 126197913) has the molecular formula C24H21BrClN3O4 and a molecular weight of 530.81 g/mol. Its IUPAC name is N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide
PubChem CID126197913
Molecular FormulaC24H21BrClN3O4
Molecular Weight530.81 g/mol
Exact Mass529.04
IUPAC NameN-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H21BrClN3O4/c1-15-3-9-19(10-4-15)28-23(30)14-33-22-12-20(25)17(11-21(22)32-2)13-27-29-24(31)16-5-7-18(26)8-6-16/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13-
InChIKeyKQVPPCCATCTTQM-WKIKZPBSSA-N
XLogP5.20
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.81
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196560
N-[(E)-[5-chloro-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126332303
methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126195572
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 5430724
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-methylbenzamide
CID 126274347
N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126261404
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126014699
4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271
4-bromo-N-[(E)-[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126263330
N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 9060329
N-[(E)-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126333782
4-chloro-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124552187

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The IUPAC name of N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide (CID 126197913) is N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide.
What is the SMILES notation for N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The canonical SMILES for N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide is COc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The InChIKey is KQVPPCCATCTTQM-WKIKZPBSSA-N. The full InChI is InChI=1S/C24H21BrClN3O4/c1-15-3-9-19(10-4-15)28-23(30)14-33-22-12-20(25)17(11-21(22)32-2)13-27-29-24(31)16-5-7-18(26)8-6-16/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)/b27-13-.
What are the key properties of N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide?
N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide has a molecular weight of 530.81 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide is sourced from PubChem (CID 126197913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).