(3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H20BrN3O2 — CID 5452301

IUPAC(3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)N/N=C\c3ccc(Br)cc3)CC2=O)c(C)c1
InChIInChI=1S/C20H20BrN3O2/c1-13-3-8-18(14(2)9-13)24-12-16(10-19(24)25)20(26)23-22-11-15-4-6-17(21)7-5-15/h3-9,11,16H,10,12H2,1-2H3,(H,23,26)/b22-11-/t16-/m0/s1
InChIKeySUCRVEWGWOONEG-VBHHZLGVSA-N
MW414.30 g/mol
LogP3.57
Rot. Bonds4

About (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 5452301) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID5452301
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name(3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)N/N=C\c3ccc(Br)cc3)CC2=O)c(C)c1
InChIInChI=1S/C20H20BrN3O2/c1-13-3-8-18(14(2)9-13)24-12-16(10-19(24)25)20(26)23-22-11-15-4-6-17(21)7-5-15/h3-9,11,16H,10,12H2,1-2H3,(H,23,26)/b22-11-/t16-/m0/s1
InChIKeySUCRVEWGWOONEG-VBHHZLGVSA-N
XLogP3.57
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(4-bromophenyl)methylideneamino]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1043471
N-[(4-methylphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 555109
N-(4-bromo-2-fluorophenyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17152054
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2856268
(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126159471
(3S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7299635
(3R)-N-[(Z)-benzylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 5392258
(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 39869217
(3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126164758
N-[(E)-benzylideneamino]-1-(2,5-dimethyl-4-sulfamoylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 155517449
(3R)-N-[(Z)-benzylideneamino]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126159429
1-(4-bromo-2-methylphenyl)-N-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 113190369

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 5452301) is (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)N/N=C\c3ccc(Br)cc3)CC2=O)c(C)c1.
What is the InChIKey of (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SUCRVEWGWOONEG-VBHHZLGVSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-13-3-8-18(14(2)9-13)24-12-16(10-19(24)25)20(26)23-22-11-15-4-6-17(21)7-5-15/h3-9,11,16H,10,12H2,1-2H3,(H,23,26)/b22-11-/t16-/m0/s1.
What are the key properties of (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 414.30 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-(4-bromophenyl)methylideneamino]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 5452301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).