3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile

C16H23N3O2 — CID 43592083

IUPAC3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCN(CCO)CC2)c1
InChIInChI=1S/C16H23N3O2/c17-14-15-3-1-4-16(13-15)21-12-2-5-18-6-8-19(9-7-18)10-11-20/h1,3-4,13,20H,2,5-12H2
InChIKeyICCNDRWDGBMFEL-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.94
Rot. Bonds7

About 3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile

3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile (PubChem CID 43592083) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
PubChem CID43592083
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCN(CCO)CC2)c1
InChIInChI=1S/C16H23N3O2/c17-14-15-3-1-4-16(13-15)21-12-2-5-18-6-8-19(9-7-18)10-11-20/h1,3-4,13,20H,2,5-12H2
InChIKeyICCNDRWDGBMFEL-UHFFFAOYSA-N
XLogP0.94
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
2-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]ethanol
CID 60669962
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
CID 112824313
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile
CID 63207415
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
3-[1-(4-hydroxybutyl)piperidin-4-yl]oxybenzonitrile
CID 111102144
3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 65360951

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile?
The IUPAC name of 3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile (CID 43592083) is 3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile is N#Cc1cccc(OCCCN2CCN(CCO)CC2)c1.
What is the InChIKey of 3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile?
The InChIKey is ICCNDRWDGBMFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-14-15-3-1-4-16(13-15)21-12-2-5-18-6-8-19(9-7-18)10-11-20/h1,3-4,13,20H,2,5-12H2.
What are the key properties of 3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile?
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile has a molecular weight of 289.38 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 43592083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).