2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile

C20H21N3O2 — CID 47072913

IUPAC2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile
SMILESCC(Nc1ccc(Oc2ccccc2C#N)cc1)C(=O)N1CCCC1
InChIInChI=1S/C20H21N3O2/c1-15(20(24)23-12-4-5-13-23)22-17-8-10-18(11-9-17)25-19-7-3-2-6-16(19)14-21/h2-3,6-11,15,22H,4-5,12-13H2,1H3
InChIKeyKMBYLCHZXAZMCJ-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.77
Rot. Bonds5

About 2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile

2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile (PubChem CID 47072913) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile
PubChem CID47072913
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile
SMILESCC(Nc1ccc(Oc2ccccc2C#N)cc1)C(=O)N1CCCC1
InChIInChI=1S/C20H21N3O2/c1-15(20(24)23-12-4-5-13-23)22-17-8-10-18(11-9-17)25-19-7-3-2-6-16(19)14-21/h2-3,6-11,15,22H,4-5,12-13H2,1H3
InChIKeyKMBYLCHZXAZMCJ-UHFFFAOYSA-N
XLogP3.77
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]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

2-[4-[[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]amino]phenoxy]benzonitrile
CID 52507271
2-[4-(2-cyanophenoxy)anilino]-N-(cyclopentylcarbamoyl)propanamide
CID 47486362
3-methoxy-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107467458
(2R)-2-(2-phenoxyanilino)-1-piperidin-1-ylpropan-1-one
CID 2462402
2-[4-(2-cyanophenoxy)anilino]-N-(2,6-dimethylphenyl)propanamide
CID 47486358
2-(4-propan-2-yloxyanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43123154
2-[4-(2-cyanophenoxy)anilino]-N-(2,2,2-trifluoroethyl)propanamide
CID 60583084
2-[4-(2-cyanophenoxy)anilino]-N-(2-methylbutan-2-yl)propanamide
CID 47486344
(2S)-2-[4-methoxy-3-(4-methoxyphenoxy)anilino]-1-pyrrolidin-1-ylpropan-1-one
CID 25329944
2-(4-acetylanilino)-1-piperidin-1-ylpropan-1-one
CID 115571713
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile
CID 43348090
5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile
CID 62316286

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile?
The IUPAC name of 2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile (CID 47072913) is 2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile.
What is the SMILES notation for 2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile?
The canonical SMILES for 2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile is CC(Nc1ccc(Oc2ccccc2C#N)cc1)C(=O)N1CCCC1.
What is the InChIKey of 2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile?
The InChIKey is KMBYLCHZXAZMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-15(20(24)23-12-4-5-13-23)22-17-8-10-18(11-9-17)25-19-7-3-2-6-16(19)14-21/h2-3,6-11,15,22H,4-5,12-13H2,1H3.
What are the key properties of 2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile?
2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile is sourced from PubChem (CID 47072913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).