(3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C21H22N2O3 — CID 68615651

IUPAC(3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CC(=O)N(c2ccc(/C=C/c3ccc(OC)cc3)cc2)C1
InChIInChI=1S/C21H22N2O3/c1-22-21(25)17-13-20(24)23(14-17)18-9-5-15(6-10-18)3-4-16-7-11-19(26-2)12-8-16/h3-12,17H,13-14H2,1-2H3,(H,22,25)/b4-3+/t17-/m0/s1
InChIKeyCWTPDWFQLYCQOA-IDOMTICXSA-N
MW350.42 g/mol
LogP2.96
Rot. Bonds5

About (3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

(3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 68615651) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID68615651
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CC(=O)N(c2ccc(/C=C/c3ccc(OC)cc3)cc2)C1
InChIInChI=1S/C21H22N2O3/c1-22-21(25)17-13-20(24)23(14-17)18-9-5-15(6-10-18)3-4-16-7-11-19(26-2)12-8-16/h3-12,17H,13-14H2,1-2H3,(H,22,25)/b4-3+/t17-/m0/s1
InChIKeyCWTPDWFQLYCQOA-IDOMTICXSA-N
XLogP2.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 68615960
(3S)-1-[4-[(E)-2-(3-chlorophenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 68615660
(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
N-tert-butyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6459120
(3S)-N-ethyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 673036
(3S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 68614064
N-(4-acetamidophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2920874
(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
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 2856268
(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846
(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704642

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 68615651) is (3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is CNC(=O)[C@H]1CC(=O)N(c2ccc(/C=C/c3ccc(OC)cc3)cc2)C1.
What is the InChIKey of (3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CWTPDWFQLYCQOA-IDOMTICXSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-22-21(25)17-13-20(24)23(14-17)18-9-5-15(6-10-18)3-4-16-7-11-19(26-2)12-8-16/h3-12,17H,13-14H2,1-2H3,(H,22,25)/b4-3+/t17-/m0/s1.
What are the key properties of (3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 68615651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).