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

C22H27N3O3 — CID 7874330

IUPAC4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H](O)CN2CCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c23-16-19-6-8-22(9-7-19)28-18-20(26)17-25-12-10-24(11-13-25)14-15-27-21-4-2-1-3-5-21/h1-9,20,26H,10-15,17-18H2/t20-/m0/s1
InChIKeyRQTQRWBJUNLNMK-FQEVSTJZSA-N
MW381.48 g/mol
LogP1.99
Rot. Bonds9

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

4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile (PubChem CID 7874330) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
PubChem CID7874330
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@@H](O)CN2CCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c23-16-19-6-8-22(9-7-19)28-18-20(26)17-25-12-10-24(11-13-25)14-15-27-21-4-2-1-3-5-21/h1-9,20,26H,10-15,17-18H2/t20-/m0/s1
InChIKeyRQTQRWBJUNLNMK-FQEVSTJZSA-N
XLogP1.99
TPSA68.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-phenoxyethyl)piperazin-1-yl]propan-2-ol
CID 4234342
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile
CID 19840232
4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 55504363
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
(2R)-1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 30734616
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121
4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 64683066
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 2938679
4-[(2S)-2-hydroxy-3-(4-pyrazin-2-ylpiperazin-1-yl)propoxy]benzonitrile
CID 93251377

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile (CID 7874330) is 4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OC[C@@H](O)CN2CCN(CCOc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile?
The InChIKey is RQTQRWBJUNLNMK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O3/c23-16-19-6-8-22(9-7-19)28-18-20(26)17-25-12-10-24(11-13-25)14-15-27-21-4-2-1-3-5-21/h1-9,20,26H,10-15,17-18H2/t20-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile?
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile has a molecular weight of 381.48 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 7874330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).