N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

C20H20BrN3O4 — CID 135685437

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)CN2CC(c3ccccc3)CC2=O)cc(Br)c1O
InChIInChI=1S/C20H20BrN3O4/c1-28-17-8-13(7-16(21)20(17)27)10-22-23-18(25)12-24-11-15(9-19(24)26)14-5-3-2-4-6-14/h2-8,10,15,27H,9,11-12H2,1H3,(H,23,25)/b22-10+
InChIKeyCOYBLSJJKVWCQT-LSHDLFTRSA-N
MW446.30 g/mol
LogP2.63
Rot. Bonds6

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide (PubChem CID 135685437) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
PubChem CID135685437
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
SMILESCOc1cc(/C=N/NC(=O)CN2CC(c3ccccc3)CC2=O)cc(Br)c1O
InChIInChI=1S/C20H20BrN3O4/c1-28-17-8-13(7-16(21)20(17)27)10-22-23-18(25)12-24-11-15(9-19(24)26)14-5-3-2-4-6-14/h2-8,10,15,27H,9,11-12H2,1H3,(H,23,25)/b22-10+
InChIKeyCOYBLSJJKVWCQT-LSHDLFTRSA-N
XLogP2.63
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-methoxyphenyl)methylideneamino]-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 1237733
N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 27003765
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 27153975
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 3674967
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 1368568
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-phenylphenoxy)acetamide
CID 135610830
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 5028132
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135614407
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide (CID 135685437) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide is COc1cc(/C=N/NC(=O)CN2CC(c3ccccc3)CC2=O)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide?
The InChIKey is COYBLSJJKVWCQT-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-28-17-8-13(7-16(21)20(17)27)10-22-23-18(25)12-24-11-15(9-19(24)26)14-5-3-2-4-6-14/h2-8,10,15,27H,9,11-12H2,1H3,(H,23,25)/b22-10+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide has a molecular weight of 446.30 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide is sourced from PubChem (CID 135685437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).