4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile

C20H22N2O2 — CID 22994404

IUPAC4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCN3CCC(O)C3)cc2)cc1
InChIInChI=1S/C20H22N2O2/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-22-12-10-19(23)15-22/h2-9,19,23H,1,10-13,15H2
InChIKeyXZKDSZJJFHAYFJ-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.06
Rot. Bonds6

About 4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile

4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile (PubChem CID 22994404) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
PubChem CID22994404
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCN3CCC(O)C3)cc2)cc1
InChIInChI=1S/C20H22N2O2/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-22-12-10-19(23)15-22/h2-9,19,23H,1,10-13,15H2
InChIKeyXZKDSZJJFHAYFJ-UHFFFAOYSA-N
XLogP3.06
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(3-aminopyrrolidin-1-yl)propoxy]benzonitrile
CID 67132046
1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
CID 10136042
4-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102676445
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide
CID 10164834
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
CID 10115587
4-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 78954854
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 10206738
4-[4-(4-methylpiperidin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2993269
4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile
CID 63763441
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile (CID 22994404) is 4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCN3CCC(O)C3)cc2)cc1.
What is the InChIKey of 4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile?
The InChIKey is XZKDSZJJFHAYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c21-14-16-2-4-17(5-3-16)18-6-8-20(9-7-18)24-13-1-11-22-12-10-19(23)15-22/h2-9,19,23H,1,10-13,15H2.
What are the key properties of 4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile?
4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile has a molecular weight of 322.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]benzonitrile is sourced from PubChem (CID 22994404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).