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

C29H31BrN4O5 — CID 126163880

IUPACN'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2CC)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C29H31BrN4O5/c1-5-21-9-7-8-10-24(21)33-28(36)29(37)34-31-16-20-14-23(30)27(25(15-20)38-6-2)39-17-26(35)32-22-12-18(3)11-19(4)13-22/h7-16H,5-6,17H2,1-4H3,(H,32,35)(H,33,36)(H,34,37)/b31-16-
InChIKeyRFYHMZUHRUXKGF-ACXHZZMFSA-N
MW595.49 g/mol
LogP5.13
Rot. Bonds10

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

N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide (PubChem CID 126163880) has the molecular formula C29H31BrN4O5 and a molecular weight of 595.49 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
PubChem CID126163880
Molecular FormulaC29H31BrN4O5
Molecular Weight595.49 g/mol
Exact Mass594.15
IUPAC NameN'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2CC)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C29H31BrN4O5/c1-5-21-9-7-8-10-24(21)33-28(36)29(37)34-31-16-20-14-23(30)27(25(15-20)38-6-2)39-17-26(35)32-22-12-18(3)11-19(4)13-22/h7-16H,5-6,17H2,1-4H3,(H,32,35)(H,33,36)(H,34,37)/b31-16-
InChIKeyRFYHMZUHRUXKGF-ACXHZZMFSA-N
XLogP5.13
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.49
LogP ≤ 55.13
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)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126156617
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126172893
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
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'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126171653
N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126170235
N-[(E)-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126254136
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126273593
ethyl 2-[2-bromo-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3966983
N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide
CID 4169459

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide (CID 126163880) is N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2CC)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
The InChIKey is RFYHMZUHRUXKGF-ACXHZZMFSA-N. The full InChI is InChI=1S/C29H31BrN4O5/c1-5-21-9-7-8-10-24(21)33-28(36)29(37)34-31-16-20-14-23(30)27(25(15-20)38-6-2)39-17-26(35)32-22-12-18(3)11-19(4)13-22/h7-16H,5-6,17H2,1-4H3,(H,32,35)(H,33,36)(H,34,37)/b31-16-.
What are the key properties of N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide?
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide has a molecular weight of 595.49 g/mol, XLogP of 5.13, 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-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide is sourced from PubChem (CID 126163880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).