N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide

C21H23BrN4O4 — CID 126274900

IUPACN'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C21H23BrN4O4/c1-3-14(2)24-20(28)21(29)26-23-12-15-11-16(22)9-10-18(15)30-13-19(27)25-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/b23-12-/t14-/m0/s1
InChIKeyYIDUBZHKXCJNLO-IIHGDPFSSA-N
MW475.34 g/mol
LogP2.83
Rot. Bonds8

About N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide

N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (PubChem CID 126274900) has the molecular formula C21H23BrN4O4 and a molecular weight of 475.34 g/mol. Its IUPAC name is N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
PubChem CID126274900
Molecular FormulaC21H23BrN4O4
Molecular Weight475.34 g/mol
Exact Mass474.09
IUPAC NameN'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C21H23BrN4O4/c1-3-14(2)24-20(28)21(29)26-23-12-15-11-16(22)9-10-18(15)30-13-19(27)25-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/b23-12-/t14-/m0/s1
InChIKeyYIDUBZHKXCJNLO-IIHGDPFSSA-N
XLogP2.83
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 ≤ 52.83
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-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126255066
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126255065
N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126268636
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 126181829
N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126180498
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 8990216
N-[(2R)-butan-2-yl]-N'-[(Z)-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126257777
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
CID 126260290
N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126159863
2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-phenylacetamide
CID 19619525
N'-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 8931487
N'-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8931482

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The IUPAC name of N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (CID 126274900) is N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.
What is the SMILES notation for N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The canonical SMILES for N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is CC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
The InChIKey is YIDUBZHKXCJNLO-IIHGDPFSSA-N. The full InChI is InChI=1S/C21H23BrN4O4/c1-3-14(2)24-20(28)21(29)26-23-12-15-11-16(22)9-10-18(15)30-13-19(27)25-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/b23-12-/t14-/m0/s1.
What are the key properties of N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide has a molecular weight of 475.34 g/mol, XLogP of 2.83, 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-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is sourced from PubChem (CID 126274900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).