N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide

C21H21NO4 — CID 38041694

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide
SMILESCc1cc2occ(CC(=O)N(C)Cc3ccc4c(c3)OCO4)c2cc1C
InChIInChI=1S/C21H21NO4/c1-13-6-17-16(11-24-19(17)7-14(13)2)9-21(23)22(3)10-15-4-5-18-20(8-15)26-12-25-18/h4-8,11H,9-10,12H2,1-3H3
InChIKeyRXNRTVCCYPVHRG-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.98
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide (PubChem CID 38041694) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide
PubChem CID38041694
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide
SMILESCc1cc2occ(CC(=O)N(C)Cc3ccc4c(c3)OCO4)c2cc1C
InChIInChI=1S/C21H21NO4/c1-13-6-17-16(11-24-19(17)7-14(13)2)9-21(23)22(3)10-15-4-5-18-20(8-15)26-12-25-18/h4-8,11H,9-10,12H2,1-3H3
InChIKeyRXNRTVCCYPVHRG-UHFFFAOYSA-N
XLogP3.98
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(6-ethyl-1-benzofuran-3-yl)-N-methylacetamide
CID 18116195
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(2-methylphenyl)acetamide
CID 34764151
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenyl)-N-methylacetamide
CID 27863700
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 75404810
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
N-(3-amino-2,2-dimethylpropyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide
CID 119652946
N-[(3,4-dimethoxyphenyl)methyl]-2-(6-ethyl-1-benzofuran-3-yl)-N-methylacetamide
CID 18111539
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-ethylacetamide
CID 26072038
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetate
CID 35990215
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide (CID 38041694) is N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide is Cc1cc2occ(CC(=O)N(C)Cc3ccc4c(c3)OCO4)c2cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide?
The InChIKey is RXNRTVCCYPVHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-6-17-16(11-24-19(17)7-14(13)2)9-21(23)22(3)10-15-4-5-18-20(8-15)26-12-25-18/h4-8,11H,9-10,12H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide has a molecular weight of 351.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)-N-methylacetamide is sourced from PubChem (CID 38041694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).