2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile

C18H17N5O — CID 168609116

IUPAC2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C18H17N5O/c19-11-15(12-20)17(13-21)22-16-6-3-14(4-7-16)5-8-18(24)23-9-1-2-10-23/h3-4,6-7,22H,1-2,5,8-10H2
InChIKeyWADUVAKJARZQHX-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.48
Rot. Bonds5

About 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609116) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609116
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C18H17N5O/c19-11-15(12-20)17(13-21)22-16-6-3-14(4-7-16)5-8-18(24)23-9-1-2-10-23/h3-4,6-7,22H,1-2,5,8-10H2
InChIKeyWADUVAKJARZQHX-UHFFFAOYSA-N
XLogP2.48
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide
CID 110314338
(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide;hydrochloride
CID 119303606
3-(4-fluorophenyl)-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide
CID 110633755
cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122099603
trans-(1S,2R)-2-methyl-1-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 138028390
1-(3-hydroxypropyl)-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60577432
(2S)-2-amino-4-methyl-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide;hydrochloride
CID 119749397
tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 168608847
1-[1-(2-chlorophenyl)ethyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60577236
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-one
CID 110647409

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168609116) is 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(CCC(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is WADUVAKJARZQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c19-11-15(12-20)17(13-21)22-16-6-3-14(4-7-16)5-8-18(24)23-9-1-2-10-23/h3-4,6-7,22H,1-2,5,8-10H2.
What are the key properties of 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 319.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).