(4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate

C20H22N4O2 — CID 139547672

IUPAC(4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)c1ccc(OC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIInChI=1S/C20H22N4O2/c1-15(2)17-4-6-18(7-5-17)26-20(25)24-11-9-23(10-12-24)19-8-3-16(13-21)14-22-19/h3-8,14-15H,9-12H2,1-2H3
InChIKeyXZDJBJCDAUEKQB-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.40
Rot. Bonds3

About (4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate

(4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 139547672) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate
PubChem CID139547672
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)c1ccc(OC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIInChI=1S/C20H22N4O2/c1-15(2)17-4-6-18(7-5-17)26-20(25)24-11-9-23(10-12-24)19-8-3-16(13-21)14-22-19/h3-8,14-15H,9-12H2,1-2H3
InChIKeyXZDJBJCDAUEKQB-UHFFFAOYSA-N
XLogP3.40
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of (4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate (CID 139547672) is (4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for (4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for (4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate is CC(C)c1ccc(OC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is XZDJBJCDAUEKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-15(2)17-4-6-18(7-5-17)26-20(25)24-11-9-23(10-12-24)19-8-3-16(13-21)14-22-19/h3-8,14-15H,9-12H2,1-2H3.
What are the key properties of (4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate?
(4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 139547672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).