ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate

C19H25NO4 — CID 627401

IUPACethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCC(C)CC2)oc2ccc(OC)cc12
InChIInChI=1S/C19H25NO4/c1-4-23-19(21)18-15-11-14(22-3)5-6-16(15)24-17(18)12-20-9-7-13(2)8-10-20/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyGFUXOVBMILUFAI-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.85
Rot. Bonds5

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

ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate (PubChem CID 627401) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
PubChem CID627401
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCC(C)CC2)oc2ccc(OC)cc12
InChIInChI=1S/C19H25NO4/c1-4-23-19(21)18-15-11-14(22-3)5-6-16(15)24-17(18)12-20-9-7-13(2)8-10-20/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyGFUXOVBMILUFAI-UHFFFAOYSA-N
XLogP3.85
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate (CID 627401) is ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CN2CCC(C)CC2)oc2ccc(OC)cc12.
What is the InChIKey of ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate?
The InChIKey is GFUXOVBMILUFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-23-19(21)18-15-11-14(22-3)5-6-16(15)24-17(18)12-20-9-7-13(2)8-10-20/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate?
ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-2-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 627401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).