3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide

C20H23NO3 — CID 41111734

IUPAC3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)c2ccccc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H23NO3/c1-12-17-15(22)10-20(3,4)11-16(17)24-18(12)19(23)21-13(2)14-8-6-5-7-9-14/h5-9,13H,10-11H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyGEOBLJIDCKNJAU-ZDUSSCGKSA-N
MW325.41 g/mol
LogP4.23
Rot. Bonds3

About 3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide

3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 41111734) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID41111734
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)c2ccccc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H23NO3/c1-12-17-15(22)10-20(3,4)11-16(17)24-18(12)19(23)21-13(2)14-8-6-5-7-9-14/h5-9,13H,10-11H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyGEOBLJIDCKNJAU-ZDUSSCGKSA-N
XLogP4.23
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 47837431
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101
N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268645
N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18832045
N-(2,4-dioxoimidazolidin-1-yl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 47047939
N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 51956516
3,6,6-trimethyl-N-(4-nitrophenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268643
(4Z)-N-butan-2-yl-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835062
3-methyl-N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 4570219
3,6,6-trimethyl-4-oxo-N-(1-phenylpiperidin-3-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 86954412
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55772960

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide (CID 41111734) is 3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@@H](C)c2ccccc2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is GEOBLJIDCKNJAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23NO3/c1-12-17-15(22)10-20(3,4)11-16(17)24-18(12)19(23)21-13(2)14-8-6-5-7-9-14/h5-9,13H,10-11H2,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of 3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 41111734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).