4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile

C20H27N3O2 — CID 75521246

IUPAC4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCC(OCCN2CCCCC2)C1
InChIInChI=1S/C20H27N3O2/c1-16(24)19-6-5-17(14-21)13-20(19)23-10-7-18(15-23)25-12-11-22-8-3-2-4-9-22/h5-6,13,18H,2-4,7-12,15H2,1H3
InChIKeyRTLWJJSERAFZDI-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.84
Rot. Bonds6

About 4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile

4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile (PubChem CID 75521246) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile
PubChem CID75521246
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCC(OCCN2CCCCC2)C1
InChIInChI=1S/C20H27N3O2/c1-16(24)19-6-5-17(14-21)13-20(19)23-10-7-18(15-23)25-12-11-22-8-3-2-4-9-22/h5-6,13,18H,2-4,7-12,15H2,1H3
InChIKeyRTLWJJSERAFZDI-UHFFFAOYSA-N
XLogP2.84
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Amino-5-morpholinophenyl)-1-ethanone
CID 1480692
1-(2-(Morpholin-4-yl)phenyl)ethan-1-one
CID 14267808
2-Methyl-3-(morpholinomethyl)-7-(trifluoromethyl)quinolin-4-ol
CID 16450453
1-(4-Methylphenyl)-3-(3-morpholin-4-ylphenyl)propane-1,3-dione
CID 172445491
(2-Morpholin-4-ylphenyl)-phenylmethanone
CID 419145
1-[6-(Morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 53014605
1-[6-(Morpholine-4-carbonyl)-2,3-dihydro-1H-indol-1-YL]propan-1-one
CID 53014611
1-Ethyl-3-methyl-6-morpholino-2-phenyl-quinolin-4-one
CID 516414
N-methyl-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-2-pyrrolidin-1-yl-4-(trifluoromethyl)benzamide
CID 164640241
Ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(2-pyrrolidin-1-ylethyl)quinolin-1-yl]acetate
CID 59988579
Ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-7-(pyrrolidin-1-ylmethyl)quinolin-1-yl]acetate
CID 59988588
1-[2-Morpholin-4-yl-4-(trifluoromethyl)phenyl]ethanone
CID 126497926

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile (CID 75521246) is 4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)cc1N1CCC(OCCN2CCCCC2)C1.
What is the InChIKey of 4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile?
The InChIKey is RTLWJJSERAFZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-16(24)19-6-5-17(14-21)13-20(19)23-10-7-18(15-23)25-12-11-22-8-3-2-4-9-22/h5-6,13,18H,2-4,7-12,15H2,1H3.
What are the key properties of 4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile?
4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile has a molecular weight of 341.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 75521246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).