[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate

C25H30N2O6 — CID 38536880

IUPAC[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1cc2c(c(OC)c1)O[C@H](C)C2
InChIInChI=1S/C25H30N2O6/c1-5-10-27(14-22(28)26-20-9-7-6-8-16(20)2)23(29)15-32-25(30)19-12-18-11-17(3)33-24(18)21(13-19)31-4/h6-9,12-13,17H,5,10-11,14-15H2,1-4H3,(H,26,28)/t17-/m1/s1
InChIKeySVNKEBXYOSFRNM-QGZVFWFLSA-N
MW454.52 g/mol
LogP3.36
Rot. Bonds9

About [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate

[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 38536880) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID38536880
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1cc2c(c(OC)c1)O[C@H](C)C2
InChIInChI=1S/C25H30N2O6/c1-5-10-27(14-22(28)26-20-9-7-6-8-16(20)2)23(29)15-32-25(30)19-12-18-11-17(3)33-24(18)21(13-19)31-4/h6-9,12-13,17H,5,10-11,14-15H2,1-4H3,(H,26,28)/t17-/m1/s1
InChIKeySVNKEBXYOSFRNM-QGZVFWFLSA-N
XLogP3.36
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 42373991
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 25368819
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999729
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 30044360
(2S)-7-methoxy-N-(2-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 9453568
2-[[2-(2-ethylphenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 55327341
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 30046523
(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 31154259
ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate
CID 38681937
3-methoxy-N-[2-(2-methylanilino)-2-oxoethyl]-4-(2-methylpropoxy)-N-propylbenzamide
CID 38682731
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide;hydrochloride
CID 119267479
2-[[2-(2-formylphenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 24520865

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate (CID 38536880) is [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate is CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1cc2c(c(OC)c1)O[C@H](C)C2.
What is the InChIKey of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is SVNKEBXYOSFRNM-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-5-10-27(14-22(28)26-20-9-7-6-8-16(20)2)23(29)15-32-25(30)19-12-18-11-17(3)33-24(18)21(13-19)31-4/h6-9,12-13,17H,5,10-11,14-15H2,1-4H3,(H,26,28)/t17-/m1/s1.
What are the key properties of [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] (2R)-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 38536880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).