3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile

C20H22N4O2 — CID 24771304

IUPAC3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile
SMILESCC(C)N1CCN(C(=O)c2ccc(Oc3cccc(C#N)c3)nc2)CC1
InChIInChI=1S/C20H22N4O2/c1-15(2)23-8-10-24(11-9-23)20(25)17-6-7-19(22-14-17)26-18-5-3-4-16(12-18)13-21/h3-7,12,14-15H,8-11H2,1-2H3
InChIKeyZRSFIHHNRGUDJN-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.91
Rot. Bonds4

About 3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile

3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile (PubChem CID 24771304) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile
PubChem CID24771304
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile
SMILESCC(C)N1CCN(C(=O)c2ccc(Oc3cccc(C#N)c3)nc2)CC1
InChIInChI=1S/C20H22N4O2/c1-15(2)23-8-10-24(11-9-23)20(25)17-6-7-19(22-14-17)26-18-5-3-4-16(12-18)13-21/h3-7,12,14-15H,8-11H2,1-2H3
InChIKeyZRSFIHHNRGUDJN-UHFFFAOYSA-N
XLogP2.91
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile?
The IUPAC name of 3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile (CID 24771304) is 3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile is CC(C)N1CCN(C(=O)c2ccc(Oc3cccc(C#N)c3)nc2)CC1.
What is the InChIKey of 3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile?
The InChIKey is ZRSFIHHNRGUDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-15(2)23-8-10-24(11-9-23)20(25)17-6-7-19(22-14-17)26-18-5-3-4-16(12-18)13-21/h3-7,12,14-15H,8-11H2,1-2H3.
What are the key properties of 3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile?
3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile has a molecular weight of 350.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 24771304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).