N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C19H18BrN3O2 — CID 11961320

IUPACN-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESC/C(=N\NC(=O)C1C(=O)NCC1c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C19H18BrN3O2/c1-12(14-8-5-9-15(20)10-14)22-23-19(25)17-16(11-21-18(17)24)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,21,24)(H,23,25)/b22-12+
InChIKeyRQKXQCSEZPQBNZ-WSDLNYQXSA-N
MW400.28 g/mol
LogP2.82
Rot. Bonds4

About N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 11961320) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID11961320
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC NameN-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESC/C(=N\NC(=O)C1C(=O)NCC1c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C19H18BrN3O2/c1-12(14-8-5-9-15(20)10-14)22-23-19(25)17-16(11-21-18(17)24)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,21,24)(H,23,25)/b22-12+
InChIKeyRQKXQCSEZPQBNZ-WSDLNYQXSA-N
XLogP2.82
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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)-1-(3,4-dimethylphenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992199
N-[1-(4-bromothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 73172051
trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73353906
(3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 1015447
N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992296
N-[(Z)-1-(2,5-dichlorothiophen-3-yl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992203
N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11992394
(3S,4S)-N-[[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 11879923
(3R,4S)-N-[(E)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 6895275
(3R,4S)-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 136835326
(3R,4S)-N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135593371
(1S)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2,2-dicyclopropylcyclopropane-1-carboxamide
CID 6977786

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 11961320) is N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is C/C(=N\NC(=O)C1C(=O)NCC1c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is RQKXQCSEZPQBNZ-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-12(14-8-5-9-15(20)10-14)22-23-19(25)17-16(11-21-18(17)24)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,21,24)(H,23,25)/b22-12+.
What are the key properties of N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 400.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 11961320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).