4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile

C22H24N2O4 — CID 121451850

IUPAC4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1Oc1ccc(N2CCC(OCCO)CC2)cc1
InChIInChI=1S/C22H24N2O4/c1-16(26)21-7-2-17(15-23)14-22(21)28-20-5-3-18(4-6-20)24-10-8-19(9-11-24)27-13-12-25/h2-7,14,19,25H,8-13H2,1H3
InChIKeyBEUBLULCXLBNGE-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.53
Rot. Bonds7

About 4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile

4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile (PubChem CID 121451850) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile
PubChem CID121451850
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1Oc1ccc(N2CCC(OCCO)CC2)cc1
InChIInChI=1S/C22H24N2O4/c1-16(26)21-7-2-17(15-23)14-22(21)28-20-5-3-18(4-6-20)24-10-8-19(9-11-24)27-13-12-25/h2-7,14,19,25H,8-13H2,1H3
InChIKeyBEUBLULCXLBNGE-UHFFFAOYSA-N
XLogP3.53
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile?
The IUPAC name of 4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile (CID 121451850) is 4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile is CC(=O)c1ccc(C#N)cc1Oc1ccc(N2CCC(OCCO)CC2)cc1.
What is the InChIKey of 4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile?
The InChIKey is BEUBLULCXLBNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-16(26)21-7-2-17(15-23)14-22(21)28-20-5-3-18(4-6-20)24-10-8-19(9-11-24)27-13-12-25/h2-7,14,19,25H,8-13H2,1H3.
What are the key properties of 4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile?
4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile has a molecular weight of 380.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[4-[4-(2-hydroxyethoxy)piperidin-1-yl]phenoxy]benzonitrile is sourced from PubChem (CID 121451850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).