N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide

C22H22N2O4 — CID 45165822

IUPACN-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)C1CCC(=O)N1)O2
InChIInChI=1S/C22H22N2O4/c1-13(25)17-4-2-3-5-18(17)14-6-8-20-15(10-14)11-16(28-20)12-23-22(27)19-7-9-21(26)24-19/h2-6,8,10,16,19H,7,9,11-12H2,1H3,(H,23,27)(H,24,26)
InChIKeyTZBYMGWKGTWPPB-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.25
Rot. Bonds5

About N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide

N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 45165822) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID45165822
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)C1CCC(=O)N1)O2
InChIInChI=1S/C22H22N2O4/c1-13(25)17-4-2-3-5-18(17)14-6-8-20-15(10-14)11-16(28-20)12-23-22(27)19-7-9-21(26)24-19/h2-6,8,10,16,19H,7,9,11-12H2,1H3,(H,23,27)(H,24,26)
InChIKeyTZBYMGWKGTWPPB-UHFFFAOYSA-N
XLogP2.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42169368
N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpropanamide
CID 26343807
(2R)-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 95132254
(3S)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42449760
(3R)-N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42449762
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-fluorobenzamide
CID 42406034
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 45204492
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclohexene-1-carboxamide
CID 26278177
N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-phenylprop-2-ynamide
CID 42417778
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylpentanamide
CID 45172673
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 45174089
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyridine-2-carboxamide
CID 126465751

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide (CID 45165822) is N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide is CC(=O)c1ccccc1-c1ccc2c(c1)CC(CNC(=O)C1CCC(=O)N1)O2.
What is the InChIKey of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is TZBYMGWKGTWPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13(25)17-4-2-3-5-18(17)14-6-8-20-15(10-14)11-16(28-20)12-23-22(27)19-7-9-21(26)24-19/h2-6,8,10,16,19H,7,9,11-12H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 45165822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).