2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

C22H26N4O2 — CID 10474804

IUPAC2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(C)(O)c2ccccc2)CC1
InChIInChI=1S/C22H26N4O2/c1-17-19(9-6-10-24-17)20(16-23)25-11-13-26(14-12-25)21(27)15-22(2,28)18-7-4-3-5-8-18/h3-10,20,28H,11-15H2,1-2H3
InChIKeyKNNXUNISNZGBDP-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.40
Rot. Bonds5

About 2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10474804) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10474804
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(C)(O)c2ccccc2)CC1
InChIInChI=1S/C22H26N4O2/c1-17-19(9-6-10-24-17)20(16-23)25-11-13-26(14-12-25)21(27)15-22(2,28)18-7-4-3-5-8-18/h3-10,20,28H,11-15H2,1-2H3
InChIKeyKNNXUNISNZGBDP-UHFFFAOYSA-N
XLogP2.40
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10474804) is 2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(C)(O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is KNNXUNISNZGBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-17-19(9-6-10-24-17)20(16-23)25-11-13-26(14-12-25)21(27)15-22(2,28)18-7-4-3-5-8-18/h3-10,20,28H,11-15H2,1-2H3.
What are the key properties of 2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 378.48 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10474804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).