ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate

C21H21NO5 — CID 1069130

IUPACethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(O)c2c1CN(Cc1ccccc1)C(C)=O
InChIInChI=1S/C21H21NO5/c1-3-26-21(25)20-16(19-17(24)10-7-11-18(19)27-20)13-22(14(2)23)12-15-8-5-4-6-9-15/h4-11,24H,3,12-13H2,1-2H3
InChIKeyIUTIECLGQQKXQP-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.86
Rot. Bonds6

About ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate

ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate (PubChem CID 1069130) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate
PubChem CID1069130
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nameethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(O)c2c1CN(Cc1ccccc1)C(C)=O
InChIInChI=1S/C21H21NO5/c1-3-26-21(25)20-16(19-17(24)10-7-11-18(19)27-20)13-22(14(2)23)12-15-8-5-4-6-9-15/h4-11,24H,3,12-13H2,1-2H3
InChIKeyIUTIECLGQQKXQP-UHFFFAOYSA-N
XLogP3.86
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate (CID 1069130) is ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2cccc(O)c2c1CN(Cc1ccccc1)C(C)=O.
What is the InChIKey of ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate?
The InChIKey is IUTIECLGQQKXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-26-21(25)20-16(19-17(24)10-7-11-18(19)27-20)13-22(14(2)23)12-15-8-5-4-6-9-15/h4-11,24H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate?
ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[acetyl(benzyl)amino]methyl]-4-hydroxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 1069130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).