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

C16H22N2O4 — CID 47046782

IUPACN-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC(=O)N(C)C)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H22N2O4/c1-9-13-10(19)6-16(2,3)7-11(13)22-14(9)15(21)17-8-12(20)18(4)5/h6-8H2,1-5H3,(H,17,21)
InChIKeyIXQCBCHIDDYIJT-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.56
Rot. Bonds3

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

N-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 47046782) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID47046782
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC(=O)N(C)C)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H22N2O4/c1-9-13-10(19)6-16(2,3)7-11(13)22-14(9)15(21)17-8-12(20)18(4)5/h6-8H2,1-5H3,(H,17,21)
InChIKeyIXQCBCHIDDYIJT-UHFFFAOYSA-N
XLogP1.56
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 47046782) is N-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCC(=O)N(C)C)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is IXQCBCHIDDYIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-9-13-10(19)6-16(2,3)7-11(13)22-14(9)15(21)17-8-12(20)18(4)5/h6-8H2,1-5H3,(H,17,21).
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 306.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 47046782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).