[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C23H25NO5 — CID 8887166

IUPAC[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESCCCN(Cc1ccc(C)cc1)C(=O)COC(=O)Cc1coc2cc(O)ccc12
InChIInChI=1S/C23H25NO5/c1-3-10-24(13-17-6-4-16(2)5-7-17)22(26)15-29-23(27)11-18-14-28-21-12-19(25)8-9-20(18)21/h4-9,12,14,25H,3,10-11,13,15H2,1-2H3
InChIKeyJXMKRXUUKNCZGD-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.97
Rot. Bonds8

About [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 8887166) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID8887166
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESCCCN(Cc1ccc(C)cc1)C(=O)COC(=O)Cc1coc2cc(O)ccc12
InChIInChI=1S/C23H25NO5/c1-3-10-24(13-17-6-4-16(2)5-7-17)22(26)15-29-23(27)11-18-14-28-21-12-19(25)8-9-20(18)21/h4-9,12,14,25H,3,10-11,13,15H2,1-2H3
InChIKeyJXMKRXUUKNCZGD-UHFFFAOYSA-N
XLogP3.97
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8887243
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8887234
[2-oxo-2-(4-propylphenyl)ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807020
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525269
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525237
(4-phenylphenyl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415600
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8525379
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415045
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415531
2-[ethoxycarbonyl(methyl)amino]ethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86937869
[2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525241

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 8887166) is [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is CCCN(Cc1ccc(C)cc1)C(=O)COC(=O)Cc1coc2cc(O)ccc12.
What is the InChIKey of [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is JXMKRXUUKNCZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-3-10-24(13-17-6-4-16(2)5-7-17)22(26)15-29-23(27)11-18-14-28-21-12-19(25)8-9-20(18)21/h4-9,12,14,25H,3,10-11,13,15H2,1-2H3.
What are the key properties of [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 395.46 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8887166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).