1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide

C22H25N3O3 — CID 4052001

IUPAC1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NN=Cc3ccc(C(C)C)cc3)CC2=O)cc1
InChIInChI=1S/C22H25N3O3/c1-15(2)17-6-4-16(5-7-17)13-23-24-22(27)18-12-21(26)25(14-18)19-8-10-20(28-3)11-9-19/h4-11,13,15,18H,12,14H2,1-3H3,(H,24,27)
InChIKeyHAPOTYXKKFLMBU-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.32
Rot. Bonds6

About 1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide

1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide (PubChem CID 4052001) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
PubChem CID4052001
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NN=Cc3ccc(C(C)C)cc3)CC2=O)cc1
InChIInChI=1S/C22H25N3O3/c1-15(2)17-6-4-16(5-7-17)13-23-24-22(27)18-12-21(26)25(14-18)19-8-10-20(28-3)11-9-19/h4-11,13,15,18H,12,14H2,1-3H3,(H,24,27)
InChIKeyHAPOTYXKKFLMBU-UHFFFAOYSA-N
XLogP3.32
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.32
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

1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2883750
(3R)-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6897458
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2856268
(3S)-1-(4-methoxyphenyl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 126181938
(3R)-N-[(E)-(4-ethylphenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39869218
(3S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 136794190
(3R)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40529880
(3R)-1-(4-methoxyphenyl)-5-oxo-N-[(E)-thiophen-2-ylmethylideneamino]pyrrolidine-3-carboxamide
CID 6897475
(3S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7299635
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46921272
(3R)-1-(4-bromophenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 39869217
N-[(4-methylphenyl)methylideneamino]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 555109

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide (CID 4052001) is 1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)NN=Cc3ccc(C(C)C)cc3)CC2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide?
The InChIKey is HAPOTYXKKFLMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(2)17-6-4-16(5-7-17)13-23-24-22(27)18-12-21(26)25(14-18)19-8-10-20(28-3)11-9-19/h4-11,13,15,18H,12,14H2,1-3H3,(H,24,27).
What are the key properties of 1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide?
1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-oxo-N-[(4-propan-2-ylphenyl)methylideneamino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 4052001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).