N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide

C25H21BrCl2N4O5 — CID 126173004

IUPACN'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C25H21BrCl2N4O5/c1-14-6-7-18(11-20(14)28)30-22(33)13-37-23-19(26)8-15(9-21(23)36-2)12-29-32-25(35)24(34)31-17-5-3-4-16(27)10-17/h3-12H,13H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-12-
InChIKeyFLJVKYMMUVUHGM-ULPWCQAASA-N
MW608.28 g/mol
LogP5.18
Rot. Bonds8

About N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide

N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide (PubChem CID 126173004) has the molecular formula C25H21BrCl2N4O5 and a molecular weight of 608.28 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
PubChem CID126173004
Molecular FormulaC25H21BrCl2N4O5
Molecular Weight608.28 g/mol
Exact Mass606.01
IUPAC NameN'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C25H21BrCl2N4O5/c1-14-6-7-18(11-20(14)28)30-22(33)13-37-23-19(26)8-15(9-21(23)36-2)12-29-32-25(35)24(34)31-17-5-3-4-16(27)10-17/h3-12H,13H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-12-
InChIKeyFLJVKYMMUVUHGM-ULPWCQAASA-N
XLogP5.18
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.28
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 5099542
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126161011
N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 5225959
ethyl 2-[2-bromo-4-[[[4-(3-chloro-4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3952485
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126172551
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126316222
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126337604
N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 126182499
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126278758
(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126269403
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126318210
N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126174348

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide (CID 126173004) is N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide?
The InChIKey is FLJVKYMMUVUHGM-ULPWCQAASA-N. The full InChI is InChI=1S/C25H21BrCl2N4O5/c1-14-6-7-18(11-20(14)28)30-22(33)13-37-23-19(26)8-15(9-21(23)36-2)12-29-32-25(35)24(34)31-17-5-3-4-16(27)10-17/h3-12H,13H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-12-.
What are the key properties of N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide?
N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide has a molecular weight of 608.28 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide is sourced from PubChem (CID 126173004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).