2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile

C21H27N3O3 — CID 38607341

IUPAC2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C21H27N3O3/c22-15-18-7-3-4-8-19(18)27-16-21(26)24-13-11-23(12-14-24)20(25)10-9-17-5-1-2-6-17/h3-4,7-8,17H,1-2,5-6,9-14,16H2
InChIKeyKMNWDBQHCUSJHB-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.58
Rot. Bonds6

About 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile

2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 38607341) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID38607341
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1CCN(C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C21H27N3O3/c22-15-18-7-3-4-8-19(18)27-16-21(26)24-13-11-23(12-14-24)20(25)10-9-17-5-1-2-6-17/h3-4,7-8,17H,1-2,5-6,9-14,16H2
InChIKeyKMNWDBQHCUSJHB-UHFFFAOYSA-N
XLogP2.58
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115746379
2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 51165397
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]benzonitrile
CID 2707510
2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 51165264
2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile
CID 56813489
2-(2-cyanophenoxy)-N-(2-cyclopentylethyl)acetamide
CID 60731847
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 103533289
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 2634554
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 27825590
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 102738509
2-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethoxy]benzonitrile
CID 4885426
2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
CID 113223270

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile (CID 38607341) is 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCN(C(=O)CCC2CCCC2)CC1.
What is the InChIKey of 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is KMNWDBQHCUSJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c22-15-18-7-3-4-8-19(18)27-16-21(26)24-13-11-23(12-14-24)20(25)10-9-17-5-1-2-6-17/h3-4,7-8,17H,1-2,5-6,9-14,16H2.
What are the key properties of 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile?
2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 369.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 38607341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).