(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide

C20H20BrN3O3 — CID 39869217

IUPAC(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C20H20BrN3O3/c1-2-27-18-9-3-14(4-10-18)12-22-23-20(26)15-11-19(25)24(13-15)17-7-5-16(21)6-8-17/h3-10,12,15H,2,11,13H2,1H3,(H,23,26)/b22-12+/t15-/m1/s1
InChIKeyNDLPLFDZCUHTRV-HJGVYBFFSA-N
MW430.30 g/mol
LogP3.35
Rot. Bonds6

About (3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide (PubChem CID 39869217) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
PubChem CID39869217
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(/C=N/NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C20H20BrN3O3/c1-2-27-18-9-3-14(4-10-18)12-22-23-20(26)15-11-19(25)24(13-15)17-7-5-16(21)6-8-17/h3-10,12,15H,2,11,13H2,1H3,(H,23,26)/b22-12+/t15-/m1/s1
InChIKeyNDLPLFDZCUHTRV-HJGVYBFFSA-N
XLogP3.35
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3S)-1-(4-bromophenyl)-N-[(Z)-(4-butoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126164758
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2856268
(3R)-N-[(E)-(4-ethylphenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39869218
(3S)-1-(4-bromophenyl)-N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126260914
(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6897458
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2883750
(3S)-N-[(Z)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 126262577
(3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126181938
(3S)-1-(4-ethoxyphenyl)-5-oxo-N-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]pyrrolidine-3-carboxamide
CID 126275867
1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
CID 4052001
(3R)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 126265507
(3R)-1-(4-bromophenyl)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126273303

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide (CID 39869217) is (3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(/C=N/NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of (3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NDLPLFDZCUHTRV-HJGVYBFFSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-2-27-18-9-3-14(4-10-18)12-22-23-20(26)15-11-19(25)24(13-15)17-7-5-16(21)6-8-17/h3-10,12,15H,2,11,13H2,1H3,(H,23,26)/b22-12+/t15-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 430.30 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 39869217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).