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

C21H25N5O — CID 10316662

IUPAC2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(N)c2ccccc2)CC1
InChIInChI=1S/C21H25N5O/c1-16-18(8-5-9-24-16)20(15-22)25-10-12-26(13-11-25)21(27)14-19(23)17-6-3-2-4-7-17/h2-9,19-20H,10-14,23H2,1H3
InChIKeyHEHIASJYLABZLO-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.19
Rot. Bonds5

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

2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10316662) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10316662
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(N)c2ccccc2)CC1
InChIInChI=1S/C21H25N5O/c1-16-18(8-5-9-24-16)20(15-22)25-10-12-26(13-11-25)21(27)14-19(23)17-6-3-2-4-7-17/h2-9,19-20H,10-14,23H2,1H3
InChIKeyHEHIASJYLABZLO-UHFFFAOYSA-N
XLogP2.19
TPSA86.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10316662) is 2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(N)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is HEHIASJYLABZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-16-18(8-5-9-24-16)20(15-22)25-10-12-26(13-11-25)21(27)14-19(23)17-6-3-2-4-7-17/h2-9,19-20H,10-14,23H2,1H3.
What are the key properties of 2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 363.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10316662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).