3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile

C18H27N5O — CID 86787303

IUPAC3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile
SMILESCC(NCC(=O)N1CCN(C(C#N)C(C)C)CC1)c1ccncc1
InChIInChI=1S/C18H27N5O/c1-14(2)17(12-19)22-8-10-23(11-9-22)18(24)13-21-15(3)16-4-6-20-7-5-16/h4-7,14-15,17,21H,8-11,13H2,1-3H3
InChIKeyJJOOQAJFTCLWOX-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.42
Rot. Bonds6

About 3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile

3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile (PubChem CID 86787303) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile
PubChem CID86787303
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile
SMILESCC(NCC(=O)N1CCN(C(C#N)C(C)C)CC1)c1ccncc1
InChIInChI=1S/C18H27N5O/c1-14(2)17(12-19)22-8-10-23(11-9-22)18(24)13-21-15(3)16-4-6-20-7-5-16/h4-7,14-15,17,21H,8-11,13H2,1-3H3
InChIKeyJJOOQAJFTCLWOX-UHFFFAOYSA-N
XLogP1.42
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile (CID 86787303) is 3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile is CC(NCC(=O)N1CCN(C(C#N)C(C)C)CC1)c1ccncc1.
What is the InChIKey of 3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile?
The InChIKey is JJOOQAJFTCLWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-14(2)17(12-19)22-8-10-23(11-9-22)18(24)13-21-15(3)16-4-6-20-7-5-16/h4-7,14-15,17,21H,8-11,13H2,1-3H3.
What are the key properties of 3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile?
3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile has a molecular weight of 329.45 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[2-(1-pyridin-4-ylethylamino)acetyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 86787303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).