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

C27H29N5O — CID 10048850

IUPAC2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(Nc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29N5O/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3
InChIKeyHBGPXVSHANSTKF-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.34
Rot. Bonds7

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

2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10048850) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10048850
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(Nc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29N5O/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3
InChIKeyHBGPXVSHANSTKF-UHFFFAOYSA-N
XLogP4.34
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10048850) is 2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(Nc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is HBGPXVSHANSTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3.
What are the key properties of 2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 439.56 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-anilino-3-phenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10048850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).