N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C14H18N2O4 — CID 47232987

IUPACN-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCC(=O)NCCNC(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C14H18N2O4/c1-8-12-10(18)4-3-5-11(12)20-13(8)14(19)16-7-6-15-9(2)17/h3-7H2,1-2H3,(H,15,17)(H,16,19)
InChIKeyCQXQZHRNQNDNHW-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.97
Rot. Bonds4

About N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 47232987) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID47232987
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCC(=O)NCCNC(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C14H18N2O4/c1-8-12-10(18)4-3-5-11(12)20-13(8)14(19)16-7-6-15-9(2)17/h3-7H2,1-2H3,(H,15,17)(H,16,19)
InChIKeyCQXQZHRNQNDNHW-UHFFFAOYSA-N
XLogP0.97
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 47232987) is N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CC(=O)NCCNC(=O)c1oc2c(c1C)C(=O)CCC2.
What is the InChIKey of N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is CQXQZHRNQNDNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8-12-10(18)4-3-5-11(12)20-13(8)14(19)16-7-6-15-9(2)17/h3-7H2,1-2H3,(H,15,17)(H,16,19).
What are the key properties of N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 47232987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).