4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile

C21H22ClN3O2 — CID 119128738

IUPAC4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNC2CCN(c3ccccc3Cl)C2=O)c1
InChIInChI=1S/C21H22ClN3O2/c22-18-8-1-2-9-20(18)25-12-10-19(21(25)26)24-15-16-6-5-7-17(14-16)27-13-4-3-11-23/h1-2,5-9,14,19,24H,3-4,10,12-13,15H2
InChIKeyVLBFEOOWEWDABZ-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.92
Rot. Bonds8

About 4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile

4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile (PubChem CID 119128738) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile
PubChem CID119128738
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNC2CCN(c3ccccc3Cl)C2=O)c1
InChIInChI=1S/C21H22ClN3O2/c22-18-8-1-2-9-20(18)25-12-10-19(21(25)26)24-15-16-6-5-7-17(14-16)27-13-4-3-11-23/h1-2,5-9,14,19,24H,3-4,10,12-13,15H2
InChIKeyVLBFEOOWEWDABZ-UHFFFAOYSA-N
XLogP3.92
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile
CID 119109120
4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119108974
4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile
CID 97093571
4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119108851
4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
CID 60943994
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
1-(2-chlorophenyl)-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one
CID 119128736
1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 122040326
4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119109007
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile
CID 49249118
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile (CID 119128738) is 4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile is N#CCCCOc1cccc(CNC2CCN(c3ccccc3Cl)C2=O)c1.
What is the InChIKey of 4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile?
The InChIKey is VLBFEOOWEWDABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-18-8-1-2-9-20(18)25-12-10-19(21(25)26)24-15-16-6-5-7-17(14-16)27-13-4-3-11-23/h1-2,5-9,14,19,24H,3-4,10,12-13,15H2.
What are the key properties of 4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile?
4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile has a molecular weight of 383.88 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119128738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).