N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C25H24N2O4 — CID 51956516

IUPACN-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)oc2c1C(=O)CCC2
InChIInChI=1S/C25H24N2O4/c1-15-22-20(28)12-7-13-21(22)31-23(15)25(30)26-16(2)18-10-6-11-19(14-18)27-24(29)17-8-4-3-5-9-17/h3-6,8-11,14,16H,7,12-13H2,1-2H3,(H,26,30)(H,27,29)/t16-/m1/s1
InChIKeyMEXDUQSPXSOAGV-MRXNPFEDSA-N
MW416.48 g/mol
LogP4.85
Rot. Bonds5

About N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 51956516) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID51956516
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC NameN-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)oc2c1C(=O)CCC2
InChIInChI=1S/C25H24N2O4/c1-15-22-20(28)12-7-13-21(22)31-23(15)25(30)26-16(2)18-10-6-11-19(14-18)27-24(29)17-8-4-3-5-9-17/h3-6,8-11,14,16H,7,12-13H2,1-2H3,(H,26,30)(H,27,29)/t16-/m1/s1
InChIKeyMEXDUQSPXSOAGV-MRXNPFEDSA-N
XLogP4.85
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

2-[[3-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240889
N-[1-(2,4-difluorophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 42959926
3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 41111734
(4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159846
N-[1-(3-acetamidophenyl)ethyl]benzamide
CID 46468162
(4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159807
N-[1-(3-benzamidophenyl)ethyl]pyrrolidine-1-carboxamide
CID 87003801
(2S)-4-methyl-2-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]pentanoic acid
CID 119360908
N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60596568
N-[1-(3-benzamidophenyl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55693559
N-[1-(3-benzamidophenyl)ethyl]-5-(tert-butylsulfamoyl)furan-2-carboxamide
CID 55693793
N-[(1S)-1-(3-benzamidophenyl)ethyl]-2-methyl-1H-imidazole-5-carboxamide
CID 95979650

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 51956516) is N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)oc2c1C(=O)CCC2.
What is the InChIKey of N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is MEXDUQSPXSOAGV-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-15-22-20(28)12-7-13-21(22)31-23(15)25(30)26-16(2)18-10-6-11-19(14-18)27-24(29)17-8-4-3-5-9-17/h3-6,8-11,14,16H,7,12-13H2,1-2H3,(H,26,30)(H,27,29)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-benzamidophenyl)ethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51956516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).