N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide

C21H23BrN4O4 — CID 126175058

IUPACN'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H23BrN4O4/c1-14(2)11-23-20(28)21(29)26-24-12-15-5-3-4-6-18(15)30-13-19(27)25-17-9-7-16(22)8-10-17/h3-10,12,14H,11,13H2,1-2H3,(H,23,28)(H,25,27)(H,26,29)/b24-12-
InChIKeyNNSNKWKFGIFDCY-MSXFZWOLSA-N
MW475.34 g/mol
LogP2.69
Rot. Bonds8

About N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide

N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide (PubChem CID 126175058) has the molecular formula C21H23BrN4O4 and a molecular weight of 475.34 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
PubChem CID126175058
Molecular FormulaC21H23BrN4O4
Molecular Weight475.34 g/mol
Exact Mass474.09
IUPAC NameN'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H23BrN4O4/c1-14(2)11-23-20(28)21(29)26-24-12-15-5-3-4-6-18(15)30-13-19(27)25-17-9-7-16(22)8-10-17/h3-10,12,14H,11,13H2,1-2H3,(H,23,28)(H,25,27)(H,26,29)/b24-12-
InChIKeyNNSNKWKFGIFDCY-MSXFZWOLSA-N
XLogP2.69
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 52.69
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'-[[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 4316310
N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126175339
N'-[(Z)-[2-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126168554
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126165008
N'-[(E)-(2-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 46741715
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 126181829
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126159508
N'-[(Z)-[2-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126158974
N'-[(Z)-[2-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126266702
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126175885
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126265492
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126274900

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
The IUPAC name of N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide (CID 126175058) is N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide.
What is the SMILES notation for N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
The canonical SMILES for N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide is CC(C)CNC(=O)C(=O)N/N=C\c1ccccc1OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
The InChIKey is NNSNKWKFGIFDCY-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H23BrN4O4/c1-14(2)11-23-20(28)21(29)26-24-12-15-5-3-4-6-18(15)30-13-19(27)25-17-9-7-16(22)8-10-17/h3-10,12,14H,11,13H2,1-2H3,(H,23,28)(H,25,27)(H,26,29)/b24-12-.
What are the key properties of N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide?
N'-[(Z)-[2-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide has a molecular weight of 475.34 g/mol, XLogP of 2.69, 8 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-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide is sourced from PubChem (CID 126175058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).