ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate

C17H22N2O4 — CID 661323

IUPACethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(C)CC2)oc2ccc(O)cc12
InChIInChI=1S/C17H22N2O4/c1-3-22-17(21)16-13-10-12(20)4-5-14(13)23-15(16)11-19-8-6-18(2)7-9-19/h4-5,10,20H,3,6-9,11H2,1-2H3
InChIKeyADQSZKBIMSTMDP-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.06
Rot. Bonds4

About ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate

ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate (PubChem CID 661323) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate
PubChem CID661323
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(C)CC2)oc2ccc(O)cc12
InChIInChI=1S/C17H22N2O4/c1-3-22-17(21)16-13-10-12(20)4-5-14(13)23-15(16)11-19-8-6-18(2)7-9-19/h4-5,10,20H,3,6-9,11H2,1-2H3
InChIKeyADQSZKBIMSTMDP-UHFFFAOYSA-N
XLogP2.06
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate (CID 661323) is ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CN2CCN(C)CC2)oc2ccc(O)cc12.
What is the InChIKey of ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate?
The InChIKey is ADQSZKBIMSTMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-22-17(21)16-13-10-12(20)4-5-14(13)23-15(16)11-19-8-6-18(2)7-9-19/h4-5,10,20H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate?
ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 661323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).