4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile

C22H27N3O2 — CID 17453704

IUPAC4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESCc1cccc(N2CCN(CC(O)COc3ccc(C#N)cc3)CC2)c1C
InChIInChI=1S/C22H27N3O2/c1-17-4-3-5-22(18(17)2)25-12-10-24(11-13-25)15-20(26)16-27-21-8-6-19(14-23)7-9-21/h3-9,20,26H,10-13,15-16H2,1-2H3
InChIKeyBUYJHROTBKSYFT-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.74
Rot. Bonds6

About 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile

4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile (PubChem CID 17453704) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
PubChem CID17453704
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESCc1cccc(N2CCN(CC(O)COc3ccc(C#N)cc3)CC2)c1C
InChIInChI=1S/C22H27N3O2/c1-17-4-3-5-22(18(17)2)25-12-10-24(11-13-25)15-20(26)16-27-21-8-6-19(14-23)7-9-21/h3-9,20,26H,10-13,15-16H2,1-2H3
InChIKeyBUYJHROTBKSYFT-UHFFFAOYSA-N
XLogP2.74
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 46557377
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 1050588
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39951217
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
1-amino-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 43245851
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133117
1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 18807413
4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile
CID 93251377
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile (CID 17453704) is 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile is Cc1cccc(N2CCN(CC(O)COc3ccc(C#N)cc3)CC2)c1C.
What is the InChIKey of 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is BUYJHROTBKSYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-17-4-3-5-22(18(17)2)25-12-10-24(11-13-25)15-20(26)16-27-21-8-6-19(14-23)7-9-21/h3-9,20,26H,10-13,15-16H2,1-2H3.
What are the key properties of 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile?
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 365.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 17453704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).