4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile

C32H34N2O4 — CID 140911837

About 4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile

4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile (PubChem CID 140911837) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is 4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
• PubChem CID: 140911837
• Molecular Formula: C32H34N2O4
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.25
• IUPAC Name: 4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
• SMILES: CC1Oc2ccc(CCC3CCN(C(=O)COc4ccccc4-c4ccc(C#N)cc4)CC3)cc2OC1C
• InChI: InChI=1S/C32H34N2O4/c1-22-23(2)38-31-19-25(11-14-30(31)37-22)8-7-24-15-17-34(18-16-24)32(35)21-36-29-6-4-3-5-28(29)27-12-9-26(20-33)10-13-27/h3-6,9-14,19,22-24H,7-8,15-18,21H2,1-2H3
• InChIKey: JZOYYZPLFQNHOB-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 71.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile?

The IUPAC name of 4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile (CID 140911837) is 4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile.

What is the SMILES notation for 4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile?

The canonical SMILES for 4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile is CC1Oc2ccc(CCC3CCN(C(=O)COc4ccccc4-c4ccc(C#N)cc4)CC3)cc2OC1C.

What is the InChIKey of 4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile?

The InChIKey is JZOYYZPLFQNHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-22-23(2)38-31-19-25(11-14-30(31)37-22)8-7-24-15-17-34(18-16-24)32(35)21-36-29-6-4-3-5-28(29)27-12-9-26(20-33)10-13-27/h3-6,9-14,19,22-24H,7-8,15-18,21H2,1-2H3.

What are the key properties of 4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile?

4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile has a molecular weight of 510.63 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile is sourced from PubChem (CID 140911837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).