N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide

C21H20BrClN4O4 — CID 126274540

IUPACN'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide
SMILESCc1cc(Br)ccc1NC(=O)COc1ccc(Cl)cc1/C=N\NC(=O)C(=O)NC1CC1
InChIInChI=1S/C21H20BrClN4O4/c1-12-8-14(22)2-6-17(12)26-19(28)11-31-18-7-3-15(23)9-13(18)10-24-27-21(30)20(29)25-16-4-5-16/h2-3,6-10,16H,4-5,11H2,1H3,(H,25,29)(H,26,28)(H,27,30)/b24-10-
InChIKeyZGQPGEQALNGDDZ-VROXFSQNSA-N
MW507.77 g/mol
LogP3.16
Rot. Bonds7

About N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide

N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide (PubChem CID 126274540) has the molecular formula C21H20BrClN4O4 and a molecular weight of 507.77 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide
PubChem CID126274540
Molecular FormulaC21H20BrClN4O4
Molecular Weight507.77 g/mol
Exact Mass506.04
IUPAC NameN'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide
SMILESCc1cc(Br)ccc1NC(=O)COc1ccc(Cl)cc1/C=N\NC(=O)C(=O)NC1CC1
InChIInChI=1S/C21H20BrClN4O4/c1-12-8-14(22)2-6-17(12)26-19(28)11-31-18-7-3-15(23)9-13(18)10-24-27-21(30)20(29)25-16-4-5-16/h2-3,6-10,16H,4-5,11H2,1H3,(H,25,29)(H,26,28)(H,27,30)/b24-10-
InChIKeyZGQPGEQALNGDDZ-VROXFSQNSA-N
XLogP3.16
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.77
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 126273086
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 126274039
N'-[(Z)-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 126263711
N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126170704
N-cyclopropyl-N'-[(Z)-[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126262178
N'-[(Z)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126176101
N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-chloro-2-methylphenyl)oxamide
CID 4159883
N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126158974
N'-[(Z)-[2-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 126268243
N-cyclopropyl-N'-[(Z)-[2-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126264726
N-cyclopropyl-N'-[(Z)-[2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126267749
4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272223

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide?
The IUPAC name of N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide (CID 126274540) is N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide.
What is the SMILES notation for N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide?
The canonical SMILES for N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide is Cc1cc(Br)ccc1NC(=O)COc1ccc(Cl)cc1/C=N\NC(=O)C(=O)NC1CC1.
What is the InChIKey of N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide?
The InChIKey is ZGQPGEQALNGDDZ-VROXFSQNSA-N. The full InChI is InChI=1S/C21H20BrClN4O4/c1-12-8-14(22)2-6-17(12)26-19(28)11-31-18-7-3-15(23)9-13(18)10-24-27-21(30)20(29)25-16-4-5-16/h2-3,6-10,16H,4-5,11H2,1H3,(H,25,29)(H,26,28)(H,27,30)/b24-10-.
What are the key properties of N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide?
N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide has a molecular weight of 507.77 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-cyclopropyloxamide is sourced from PubChem (CID 126274540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).