4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile

C21H25N3O2 — CID 19840232

IUPAC4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCC(O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O2/c22-16-18-6-8-19(9-7-18)24-14-12-23(13-15-24)11-10-20(25)17-26-21-4-2-1-3-5-21/h1-9,20,25H,10-15,17H2
InChIKeyPQKGTWSOMKNMGB-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.51
Rot. Bonds7

About 4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile

4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile (PubChem CID 19840232) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile
PubChem CID19840232
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCC(O)COc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O2/c22-16-18-6-8-19(9-7-18)24-14-12-23(13-15-24)11-10-20(25)17-26-21-4-2-1-3-5-21/h1-9,20,25H,10-15,17H2
InChIKeyPQKGTWSOMKNMGB-UHFFFAOYSA-N
XLogP2.51
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
1-(4-bromophenoxy)-4-(4-phenylpiperazin-1-yl)butan-2-ol
CID 14422879
1-(4-chlorophenoxy)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-2-ol
CID 14422864
1-(4-chlorophenoxy)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-2-ol;dihydrochloride
CID 14422865
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
1-phenoxy-4-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]butan-2-ol
CID 15631758
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride
CID 14422870
1-[4-[2-hydroxy-4-(4-methylpiperazin-1-yl)butoxy]phenoxy]-4-(4-methylpiperazin-1-yl)butan-2-ol
CID 3131868
4-[4-[5-(4-cyanophenoxy)pentyl]piperazin-1-yl]benzonitrile
CID 67131816
[4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone
CID 98311938

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile (CID 19840232) is 4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(CCC(O)COc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile?
The InChIKey is PQKGTWSOMKNMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c22-16-18-6-8-19(9-7-18)24-14-12-23(13-15-24)11-10-20(25)17-26-21-4-2-1-3-5-21/h1-9,20,25H,10-15,17H2.
What are the key properties of 4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile?
4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile has a molecular weight of 351.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 19840232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).