3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate

C18H23NO4 — CID 171781666

IUPAC3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OCCCC3CCNCC3)oc2c1
InChIInChI=1S/C18H23NO4/c1-21-15-5-4-14-11-17(23-16(14)12-15)18(20)22-10-2-3-13-6-8-19-9-7-13/h4-5,11-13,19H,2-3,6-10H2,1H3
InChIKeyUCYQYRSQNGCSAM-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.38
Rot. Bonds6

About 3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate

3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate (PubChem CID 171781666) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate
PubChem CID171781666
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OCCCC3CCNCC3)oc2c1
InChIInChI=1S/C18H23NO4/c1-21-15-5-4-14-11-17(23-16(14)12-15)18(20)22-10-2-3-13-6-8-19-9-7-13/h4-5,11-13,19H,2-3,6-10H2,1H3
InChIKeyUCYQYRSQNGCSAM-UHFFFAOYSA-N
XLogP3.38
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate?
The IUPAC name of 3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate (CID 171781666) is 3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate.
What is the SMILES notation for 3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate?
The canonical SMILES for 3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate is COc1ccc2cc(C(=O)OCCCC3CCNCC3)oc2c1.
What is the InChIKey of 3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate?
The InChIKey is UCYQYRSQNGCSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-21-15-5-4-14-11-17(23-16(14)12-15)18(20)22-10-2-3-13-6-8-19-9-7-13/h4-5,11-13,19H,2-3,6-10H2,1H3.
What are the key properties of 3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate?
3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 171781666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).