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

C28H28BrClN4O5 — CID 126156617

IUPACN'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2CC)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C28H28BrClN4O5/c1-4-19-9-6-7-11-23(19)33-27(36)28(37)34-31-15-18-13-20(29)26(24(14-18)38-5-2)39-16-25(35)32-22-12-8-10-21(30)17(22)3/h6-15H,4-5,16H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/b31-15-
InChIKeyBOPFETLWUWWGOM-BVMLUPFRSA-N
MW615.91 g/mol
LogP5.48
Rot. Bonds10

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

N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide (PubChem CID 126156617) has the molecular formula C28H28BrClN4O5 and a molecular weight of 615.91 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
PubChem CID126156617
Molecular FormulaC28H28BrClN4O5
Molecular Weight615.91 g/mol
Exact Mass614.09
IUPAC NameN'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2CC)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C28H28BrClN4O5/c1-4-19-9-6-7-11-23(19)33-27(36)28(37)34-31-15-18-13-20(29)26(24(14-18)38-5-2)39-16-25(35)32-22-12-8-10-21(30)17(22)3/h6-15H,4-5,16H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/b31-15-
InChIKeyBOPFETLWUWWGOM-BVMLUPFRSA-N
XLogP5.48
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.91
LogP ≤ 55.48
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

N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126164005
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126163880
N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126156371
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 4195704
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4664861
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3634457
N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 19659955
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 4255689
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126160632
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126169259
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126179827
N'-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-chlorophenyl)oxamide
CID 136845042

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide (CID 126156617) is N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2CC)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
The InChIKey is BOPFETLWUWWGOM-BVMLUPFRSA-N. The full InChI is InChI=1S/C28H28BrClN4O5/c1-4-19-9-6-7-11-23(19)33-27(36)28(37)34-31-15-18-13-20(29)26(24(14-18)38-5-2)39-16-25(35)32-22-12-8-10-21(30)17(22)3/h6-15H,4-5,16H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/b31-15-.
What are the key properties of N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide has a molecular weight of 615.91 g/mol, XLogP of 5.48, 10 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-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide is sourced from PubChem (CID 126156617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).