N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C20H21NO5 — CID 2979618

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H21NO5/c1-11-17-13(22)7-20(2,3)8-16(17)26-18(11)19(23)21-9-12-4-5-14-15(6-12)25-10-24-14/h4-6H,7-10H2,1-3H3,(H,21,23)
InChIKeyJTIBZYREZVNKSO-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.40
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 2979618) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID2979618
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H21NO5/c1-11-17-13(22)7-20(2,3)8-16(17)26-18(11)19(23)21-9-12-4-5-14-15(6-12)25-10-24-14/h4-6H,7-10H2,1-3H3,(H,21,23)
InChIKeyJTIBZYREZVNKSO-UHFFFAOYSA-N
XLogP3.40
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide
CID 22511366
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 975628
N-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 8869046
N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 66495485
N-[2-(ethylamino)-2-oxoethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 87000720
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
N-[(E)-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158612
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-(1,3-benzodioxol-5-ylmethyl)-8-methyl-2-[(4-methylphenyl)methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 22523038
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
3,6,6-trimethyl-4-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51087082
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 2979618) is N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is JTIBZYREZVNKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-11-17-13(22)7-20(2,3)8-16(17)26-18(11)19(23)21-9-12-4-5-14-15(6-12)25-10-24-14/h4-6H,7-10H2,1-3H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 355.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2979618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).