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

C22H27N5O — CID 10407257

IUPAC2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCNC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C22H27N5O/c1-17-19(9-6-10-25-17)21(16-23)26-11-13-27(14-12-26)22(28)15-20(24-2)18-7-4-3-5-8-18/h3-10,20-21,24H,11-15H2,1-2H3
InChIKeyZYGSBFXJMXFFSD-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.45
Rot. Bonds6

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

2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10407257) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10407257
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCNC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C22H27N5O/c1-17-19(9-6-10-25-17)21(16-23)26-11-13-27(14-12-26)22(28)15-20(24-2)18-7-4-3-5-8-18/h3-10,20-21,24H,11-15H2,1-2H3
InChIKeyZYGSBFXJMXFFSD-UHFFFAOYSA-N
XLogP2.45
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10407257) is 2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is CNC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is ZYGSBFXJMXFFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-17-19(9-6-10-25-17)21(16-23)26-11-13-27(14-12-26)22(28)15-20(24-2)18-7-4-3-5-8-18/h3-10,20-21,24H,11-15H2,1-2H3.
What are the key properties of 2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 377.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(methylamino)-3-phenylpropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10407257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).