3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile

C17H20N2O2 — CID 107912198

IUPAC3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile
SMILESCN1CCCCC1CCOc1c(C#N)oc2ccccc12
InChIInChI=1S/C17H20N2O2/c1-19-10-5-4-6-13(19)9-11-20-17-14-7-2-3-8-15(14)21-16(17)12-18/h2-3,7-8,13H,4-6,9-11H2,1H3
InChIKeyDPNGSSHLCQDVDC-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.56
Rot. Bonds4

About 3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile

3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile (PubChem CID 107912198) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile
PubChem CID107912198
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile
SMILESCN1CCCCC1CCOc1c(C#N)oc2ccccc12
InChIInChI=1S/C17H20N2O2/c1-19-10-5-4-6-13(19)9-11-20-17-14-7-2-3-8-15(14)21-16(17)12-18/h2-3,7-8,13H,4-6,9-11H2,1H3
InChIKeyDPNGSSHLCQDVDC-UHFFFAOYSA-N
XLogP3.56
TPSA49.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile (CID 107912198) is 3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile is CN1CCCCC1CCOc1c(C#N)oc2ccccc12.
What is the InChIKey of 3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile?
The InChIKey is DPNGSSHLCQDVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-19-10-5-4-6-13(19)9-11-20-17-14-7-2-3-8-15(14)21-16(17)12-18/h2-3,7-8,13H,4-6,9-11H2,1H3.
What are the key properties of 3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile?
3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpiperidin-2-yl)ethoxy]-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 107912198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).