N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide

C21H21BrN4O4 — CID 126169911

IUPACN'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H21BrN4O4/c1-3-10-23-20(28)21(29)26-24-12-15-11-16(22)6-9-18(15)30-13-19(27)25-17-7-4-14(2)5-8-17/h3-9,11-12H,1,10,13H2,2H3,(H,23,28)(H,25,27)(H,26,29)/b24-12-
InChIKeyVHAVPQJZTVQHSQ-MSXFZWOLSA-N
MW473.33 g/mol
LogP2.53
Rot. Bonds8

About N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide

N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide (PubChem CID 126169911) has the molecular formula C21H21BrN4O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
PubChem CID126169911
Molecular FormulaC21H21BrN4O4
Molecular Weight473.33 g/mol
Exact Mass472.07
IUPAC NameN'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H21BrN4O4/c1-3-10-23-20(28)21(29)26-24-12-15-11-16(22)6-9-18(15)30-13-19(27)25-17-7-4-14(2)5-8-17/h3-9,11-12H,1,10,13H2,2H3,(H,23,28)(H,25,27)(H,26,29)/b24-12-
InChIKeyVHAVPQJZTVQHSQ-MSXFZWOLSA-N
XLogP2.53
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 52.53
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)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8988871
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 126181829
2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19619528
2-[4-bromo-2-[(Z)-hydroxyiminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 40596480
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126165008
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-butyloxamide
CID 126161516
N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126166689
N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126177218
N-[(E)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126263503
N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 3863592
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126274900
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3508807

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide (CID 126169911) is N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide.
What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
The InChIKey is VHAVPQJZTVQHSQ-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H21BrN4O4/c1-3-10-23-20(28)21(29)26-24-12-15-11-16(22)6-9-18(15)30-13-19(27)25-17-7-4-14(2)5-8-17/h3-9,11-12H,1,10,13H2,2H3,(H,23,28)(H,25,27)(H,26,29)/b24-12-.
What are the key properties of N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide?
N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide has a molecular weight of 473.33 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide is sourced from PubChem (CID 126169911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).