N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide

C22H23BrN4O4 — CID 126178288

IUPACN'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2c(C)cc(Br)cc2C)c1
InChIInChI=1S/C22H23BrN4O4/c1-4-8-24-21(29)22(30)27-25-12-16-6-5-7-18(11-16)31-13-19(28)26-20-14(2)9-17(23)10-15(20)3/h4-7,9-12H,1,8,13H2,2-3H3,(H,24,29)(H,26,28)(H,27,30)/b25-12-
InChIKeyAUNORRWPEWXFRD-ROTLSHHCSA-N
MW487.35 g/mol
LogP2.84
Rot. Bonds8

About N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide

N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide (PubChem CID 126178288) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
PubChem CID126178288
Molecular FormulaC22H23BrN4O4
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC NameN'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2c(C)cc(Br)cc2C)c1
InChIInChI=1S/C22H23BrN4O4/c1-4-8-24-21(29)22(30)27-25-12-16-6-5-7-18(11-16)31-13-19(28)26-20-14(2)9-17(23)10-15(20)3/h4-7,9-12H,1,8,13H2,2-3H3,(H,24,29)(H,26,28)(H,27,30)/b25-12-
InChIKeyAUNORRWPEWXFRD-ROTLSHHCSA-N
XLogP2.84
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 52.84
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126162735
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126175114
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126181675
N'-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126260945
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 126171298
N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126169649
N-butyl-N'-[(Z)-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126173313
N'-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126157381
N'-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126260895
N'-[(Z)-[3-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126257327
N'-[(3-methoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 2244283
N'-[(E)-(3-bromophenyl)methylideneamino]-N-prop-2-enyloxamide
CID 5339201

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
The IUPAC name of N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide (CID 126178288) is N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide.
What is the SMILES notation for N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
The canonical SMILES for N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)N/N=C\c1cccc(OCC(=O)Nc2c(C)cc(Br)cc2C)c1.
What is the InChIKey of N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
The InChIKey is AUNORRWPEWXFRD-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H23BrN4O4/c1-4-8-24-21(29)22(30)27-25-12-16-6-5-7-18(11-16)31-13-19(28)26-20-14(2)9-17(23)10-15(20)3/h4-7,9-12H,1,8,13H2,2-3H3,(H,24,29)(H,26,28)(H,27,30)/b25-12-.
What are the key properties of N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide has a molecular weight of 487.35 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide is sourced from PubChem (CID 126178288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).