2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile

C17H14ClN5O — CID 168607785

IUPAC2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Cl)cc1C(=O)N1CCCCC1
InChIInChI=1S/C17H14ClN5O/c18-13-4-5-15(22-16(11-21)12(9-19)10-20)14(8-13)17(24)23-6-2-1-3-7-23/h4-5,8,22H,1-3,6-7H2
InChIKeyCUTDNHIYTRNHEW-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.20
Rot. Bonds3

About 2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607785) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607785
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Cl)cc1C(=O)N1CCCCC1
InChIInChI=1S/C17H14ClN5O/c18-13-4-5-15(22-16(11-21)12(9-19)10-20)14(8-13)17(24)23-6-2-1-3-7-23/h4-5,8,22H,1-3,6-7H2
InChIKeyCUTDNHIYTRNHEW-UHFFFAOYSA-N
XLogP3.20
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.20
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

5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
5-chloro-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168610806
azepan-1-yl-(5-chloro-2-hydrazinylphenyl)methanone
CID 62248828
[5-chloro-2-(ethylamino)phenyl]-piperidin-1-ylmethanone
CID 62165220
N-[2-(azepane-1-carbonyl)-4-chlorophenyl]methanesulfonamide
CID 49191872
2-[3-fluoro-4-(pyrrolidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610084
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55776981
N-[4-chloro-2-(piperidine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169371025
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119711940
dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168569953
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607785) is 2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(Cl)cc1C(=O)N1CCCCC1.
What is the InChIKey of 2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is CUTDNHIYTRNHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-13-4-5-15(22-16(11-21)12(9-19)10-20)14(8-13)17(24)23-6-2-1-3-7-23/h4-5,8,22H,1-3,6-7H2.
What are the key properties of 2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 339.79 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(piperidine-1-carbonyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).