N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide

C22H25BrN4O4 — CID 126165162

IUPACN'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)COc1ccc(/C=N\NC(=O)C(=O)NC(C)C)cc1
InChIInChI=1S/C22H25BrN4O4/c1-13(2)25-21(29)22(30)27-24-11-16-5-7-18(8-6-16)31-12-19(28)26-20-14(3)9-17(23)10-15(20)4/h5-11,13H,12H2,1-4H3,(H,25,29)(H,26,28)(H,27,30)/b24-11-
InChIKeyZISBMFWFCDNZLV-MYKKPKGFSA-N
MW489.37 g/mol
LogP3.06
Rot. Bonds7

About N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide

N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide (PubChem CID 126165162) has the molecular formula C22H25BrN4O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
PubChem CID126165162
Molecular FormulaC22H25BrN4O4
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC NameN'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
SMILESCc1cc(Br)cc(C)c1NC(=O)COc1ccc(/C=N\NC(=O)C(=O)NC(C)C)cc1
InChIInChI=1S/C22H25BrN4O4/c1-13(2)25-21(29)22(30)27-24-11-16-5-7-18(8-6-16)31-12-19(28)26-20-14(3)9-17(23)10-15(20)4/h5-11,13H,12H2,1-4H3,(H,25,29)(H,26,28)(H,27,30)/b24-11-
InChIKeyZISBMFWFCDNZLV-MYKKPKGFSA-N
XLogP3.06
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 53.06
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)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126159676
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126268678
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126175114
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126171248
N'-[(Z)-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126255057
N'-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 94863500
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126170911
N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 94832768
N'-[(Z)-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126178288
N-propan-2-yl-N'-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 6896236
N-propan-2-yl-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988898
N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 94832391

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide?
The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide (CID 126165162) is N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide is Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(/C=N\NC(=O)C(=O)NC(C)C)cc1.
What is the InChIKey of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide?
The InChIKey is ZISBMFWFCDNZLV-MYKKPKGFSA-N. The full InChI is InChI=1S/C22H25BrN4O4/c1-13(2)25-21(29)22(30)27-24-11-16-5-7-18(8-6-16)31-12-19(28)26-20-14(3)9-17(23)10-15(20)4/h5-11,13H,12H2,1-4H3,(H,25,29)(H,26,28)(H,27,30)/b24-11-.
What are the key properties of N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide?
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide has a molecular weight of 489.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide is sourced from PubChem (CID 126165162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).