4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile

C20H23N3O2 — CID 31061142

IUPAC4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O2/c21-14-17-6-8-20(9-7-17)25-16-19(24)15-22-10-12-23(13-11-22)18-4-2-1-3-5-18/h1-9,19,24H,10-13,15-16H2/t19-/m0/s1
InChIKeyDJMOQTLYCVLOPJ-IBGZPJMESA-N
MW337.42 g/mol
LogP2.12
Rot. Bonds6

About 4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile

4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile (PubChem CID 31061142) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
PubChem CID31061142
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O2/c21-14-17-6-8-20(9-7-17)25-16-19(24)15-22-10-12-23(13-11-22)18-4-2-1-3-5-18/h1-9,19,24H,10-13,15-16H2/t19-/m0/s1
InChIKeyDJMOQTLYCVLOPJ-IBGZPJMESA-N
XLogP2.12
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile
CID 19840232
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
(2R)-1-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
1-(4-phenylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol;dihydrochloride
CID 2769805
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 17453704
1-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 5475559

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile (CID 31061142) is 4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile is N#Cc1ccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile?
The InChIKey is DJMOQTLYCVLOPJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23N3O2/c21-14-17-6-8-20(9-7-17)25-16-19(24)15-22-10-12-23(13-11-22)18-4-2-1-3-5-18/h1-9,19,24H,10-13,15-16H2/t19-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile?
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile has a molecular weight of 337.42 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 31061142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).