(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide

C23H27N3O4 — CID 7477579

IUPAC(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)C1
InChIInChI=1S/C23H27N3O4/c1-14-9-15(2)22(16(3)10-14)25-20(27)13-30-19-7-5-18(6-8-19)26-12-17(11-21(26)28)23(29)24-4/h5-10,17H,11-13H2,1-4H3,(H,24,29)(H,25,27)/t17-/m0/s1
InChIKeyYBCYOWUDFSVWQX-KRWDZBQOSA-N
MW409.49 g/mol
LogP2.73
Rot. Bonds6

About (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide

(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide (PubChem CID 7477579) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
PubChem CID7477579
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)C1
InChIInChI=1S/C23H27N3O4/c1-14-9-15(2)22(16(3)10-14)25-20(27)13-30-19-7-5-18(6-8-19)26-12-17(11-21(26)28)23(29)24-4/h5-10,17H,11-13H2,1-4H3,(H,24,29)(H,25,27)/t17-/m0/s1
InChIKeyYBCYOWUDFSVWQX-KRWDZBQOSA-N
XLogP2.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 7477557
(3R)-N-(2-methylpropyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 124631374
5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-N-prop-2-enylpyrrolidine-3-carboxamide
CID 6486854
(3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 41020383
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 126158281
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 126158282
1-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 6493079
(3S)-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 126131092
1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 6493074
(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 7477511
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084202
1-(4-methoxyphenyl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 2926954

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide (CID 7477579) is (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide is CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)C1.
What is the InChIKey of (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is YBCYOWUDFSVWQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14-9-15(2)22(16(3)10-14)25-20(27)13-30-19-7-5-18(6-8-19)26-12-17(11-21(26)28)23(29)24-4/h5-10,17H,11-13H2,1-4H3,(H,24,29)(H,25,27)/t17-/m0/s1.
What are the key properties of (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide?
(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 7477579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).