[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C22H24N2O4 — CID 16506325

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C22H24N2O4/c1-4-24(5-2)17-12-10-16(11-13-17)23-20(25)14-27-22(26)21-15(3)18-8-6-7-9-19(18)28-21/h6-13H,4-5,14H2,1-3H3,(H,23,25)
InChIKeyNXGQXIXYYVNJPZ-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.38
Rot. Bonds7

About [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 16506325) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID16506325
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C22H24N2O4/c1-4-24(5-2)17-12-10-16(11-13-17)23-20(25)14-27-22(26)21-15(3)18-8-6-7-9-19(18)28-21/h6-13H,4-5,14H2,1-3H3,(H,23,25)
InChIKeyNXGQXIXYYVNJPZ-UHFFFAOYSA-N
XLogP4.38
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 3608842
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239225
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653280
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
[2-(3-fluoroanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666924
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506360
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1340149
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624807
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292194
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 16506325) is [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is CCN(CC)c1ccc(NC(=O)COC(=O)c2oc3ccccc3c2C)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is NXGQXIXYYVNJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-24(5-2)17-12-10-16(11-13-17)23-20(25)14-27-22(26)21-15(3)18-8-6-7-9-19(18)28-21/h6-13H,4-5,14H2,1-3H3,(H,23,25).
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 16506325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).