[4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate

C19H27NO3 — CID 45067897

IUPAC[4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate
SMILESCCN(CC)CC(C)C(C)OC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C19H27NO3/c1-6-20(7-2)12-14(4)15(5)22-19(21)18-11-16-10-13(3)8-9-17(16)23-18/h8-11,14-15H,6-7,12H2,1-5H3
InChIKeyQNOVFBIYTILEDZ-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.26
Rot. Bonds7

About [4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate

[4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate (PubChem CID 45067897) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate
PubChem CID45067897
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate
SMILESCCN(CC)CC(C)C(C)OC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C19H27NO3/c1-6-20(7-2)12-14(4)15(5)22-19(21)18-11-16-10-13(3)8-9-17(16)23-18/h8-11,14-15H,6-7,12H2,1-5H3
InChIKeyQNOVFBIYTILEDZ-UHFFFAOYSA-N
XLogP4.26
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium
CID 7033522
N-(2-hydroxypropyl)-N,5-dimethyl-1-benzofuran-2-carboxamide
CID 62335366
5-methyl-N-(2-methylpropoxy)-1-benzofuran-2-carboxamide
CID 115409727
3-methyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808089
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
4-amino-2-methyl-1-(5-methyl-1-benzofuran-2-yl)butan-1-one
CID 114737056
N,5-dimethyl-N-propyl-1-benzofuran-2-carboxamide
CID 177170487
ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane
CID 158156070
2-[methyl-(5-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 62627105
ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate
CID 114732654
3,4,4-trimethyl-1-(5-methyl-1-benzofuran-2-yl)pentan-1-one
CID 115808081
5-amino-1-(5-methyl-1-benzofuran-2-yl)hexan-1-one
CID 114737355

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate (CID 45067897) is [4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate is CCN(CC)CC(C)C(C)OC(=O)c1cc2cc(C)ccc2o1.
What is the InChIKey of [4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate?
The InChIKey is QNOVFBIYTILEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-6-20(7-2)12-14(4)15(5)22-19(21)18-11-16-10-13(3)8-9-17(16)23-18/h8-11,14-15H,6-7,12H2,1-5H3.
What are the key properties of [4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate?
[4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 45067897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).