N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide

C18H16BrN3O3 — CID 135401367

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C18H16BrN3O3/c19-14-6-7-16(23)13(9-14)11-20-21-18(25)12-3-1-4-15(10-12)22-8-2-5-17(22)24/h1,3-4,6-7,9-11,23H,2,5,8H2,(H,21,25)/b20-11+
InChIKeyIFNIPHXNGDAQIK-RGVLZGJSSA-N
MW402.25 g/mol
LogP3.05
Rot. Bonds4

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 135401367) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID135401367
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C18H16BrN3O3/c19-14-6-7-16(23)13(9-14)11-20-21-18(25)12-3-1-4-15(10-12)22-8-2-5-17(22)24/h1,3-4,6-7,9-11,23H,2,5,8H2,(H,21,25)/b20-11+
InChIKeyIFNIPHXNGDAQIK-RGVLZGJSSA-N
XLogP3.05
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 135421588
N-(furan-2-ylmethylideneamino)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 714311
N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 17047876
N-[(Z)-(3-bromophenyl)methylideneamino]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 5440401
N-[(E)-(4-nitrophenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 6894458
3-(2-oxopyrrolidin-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 5331393
3-hydroxy-N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]benzamide
CID 8860986
N-[1-(4-bromophenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55395402
4-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135576312
3-bromo-N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135905942
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 135604314
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-fluorobenzamide
CID 771428

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide (CID 135401367) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide is O=C(N/N=C/c1cc(Br)ccc1O)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is IFNIPHXNGDAQIK-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c19-14-6-7-16(23)13(9-14)11-20-21-18(25)12-3-1-4-15(10-12)22-8-2-5-17(22)24/h1,3-4,6-7,9-11,23H,2,5,8H2,(H,21,25)/b20-11+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 402.25 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 135401367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).