3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile

C22H20ClN3O5 — CID 26012125

About 3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile

3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 26012125) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is 3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
• PubChem CID: 26012125
• Molecular Formula: C22H20ClN3O5
• Molecular Weight: 441.87 g/mol
• Exact Mass: 441.11
• IUPAC Name: 3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
• SMILES: N#Cc1ccc(OCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(Cl)c1
• InChI: InChI=1S/C22H20ClN3O5/c23-16-11-15(12-24)5-6-17(16)30-14-21(27)25-7-9-26(10-8-25)22(28)20-13-29-18-3-1-2-4-19(18)31-20/h1-6,11,20H,7-10,13-14H2/t20-/m0/s1
• InChIKey: JMLPWIBLKICHKN-FQEVSTJZSA-N
• XLogP: 2.10
• TPSA: 92.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.87
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?

The IUPAC name of 3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile (CID 26012125) is 3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile.

What is the SMILES notation for 3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?

The canonical SMILES for 3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1ccc(OCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(Cl)c1.

What is the InChIKey of 3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?

The InChIKey is JMLPWIBLKICHKN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c23-16-11-15(12-24)5-6-17(16)30-14-21(27)25-7-9-26(10-8-25)22(28)20-13-29-18-3-1-2-4-19(18)31-20/h1-6,11,20H,7-10,13-14H2/t20-/m0/s1.

What are the key properties of 3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile?

3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 441.87 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 26012125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).