4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile

C17H23N3O3 — CID 4968790

IUPAC4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CNCCCN2CCCC2=O)cc1
InChIInChI=1S/C17H23N3O3/c18-11-14-4-6-16(7-5-14)23-13-15(21)12-19-8-2-10-20-9-1-3-17(20)22/h4-7,15,19,21H,1-3,8-10,12-13H2
InChIKeyFUNNCEHLQZMXNO-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.90
Rot. Bonds9

About 4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile

4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile (PubChem CID 4968790) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile
PubChem CID4968790
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CNCCCN2CCCC2=O)cc1
InChIInChI=1S/C17H23N3O3/c18-11-14-4-6-16(7-5-14)23-13-15(21)12-19-8-2-10-20-9-1-3-17(20)22/h4-7,15,19,21H,1-3,8-10,12-13H2
InChIKeyFUNNCEHLQZMXNO-UHFFFAOYSA-N
XLogP0.90
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
2-(4-cyanophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 43010252
3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
CID 62640687
1-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]pyrrolidin-2-one
CID 4213266
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 60669530
4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 39959545
4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile
CID 60909247
1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol
CID 19133409
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 67132038
4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 93381192

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile (CID 4968790) is 4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile is N#Cc1ccc(OCC(O)CNCCCN2CCCC2=O)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile?
The InChIKey is FUNNCEHLQZMXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c18-11-14-4-6-16(7-5-14)23-13-15(21)12-19-8-2-10-20-9-1-3-17(20)22/h4-7,15,19,21H,1-3,8-10,12-13H2.
What are the key properties of 4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile?
4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile has a molecular weight of 317.39 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile is sourced from PubChem (CID 4968790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).