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

C22H26N4O — CID 10384056

IUPAC2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(C)c2ccccc2)CC1
InChIInChI=1S/C22H26N4O/c1-17(19-7-4-3-5-8-19)15-22(27)26-13-11-25(12-14-26)21(16-23)20-9-6-10-24-18(20)2/h3-10,17,21H,11-15H2,1-2H3
InChIKeyZRHXIDNBBYHAQJ-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.29
Rot. Bonds5

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

2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile (PubChem CID 10384056) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile
PubChem CID10384056
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(C)c2ccccc2)CC1
InChIInChI=1S/C22H26N4O/c1-17(19-7-4-3-5-8-19)15-22(27)26-13-11-25(12-14-26)21(16-23)20-9-6-10-24-18(20)2/h3-10,17,21H,11-15H2,1-2H3
InChIKeyZRHXIDNBBYHAQJ-UHFFFAOYSA-N
XLogP3.29
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile (CID 10384056) is 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(C)c2ccccc2)CC1.
What is the InChIKey of 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile?
The InChIKey is ZRHXIDNBBYHAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-17(19-7-4-3-5-8-19)15-22(27)26-13-11-25(12-14-26)21(16-23)20-9-6-10-24-18(20)2/h3-10,17,21H,11-15H2,1-2H3.
What are the key properties of 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile?
2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile has a molecular weight of 362.48 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-pyridinyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 10384056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).