2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile

C15H15ClN4 — CID 168544054

IUPAC2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C15H15ClN4/c16-14-8-13(19-11-12(9-17)10-18)4-5-15(14)20-6-2-1-3-7-20/h4-5,8,11,19H,1-3,6-7H2
InChIKeyLVJGGJRJOPUNLC-UHFFFAOYSA-N
MW286.77 g/mol
LogP3.67
Rot. Bonds3

About 2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile

2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile (PubChem CID 168544054) has the molecular formula C15H15ClN4 and a molecular weight of 286.77 g/mol. Its IUPAC name is 2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
PubChem CID168544054
Molecular FormulaC15H15ClN4
Molecular Weight286.77 g/mol
Exact Mass286.10
IUPAC Name2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C15H15ClN4/c16-14-8-13(19-11-12(9-17)10-18)4-5-15(14)20-6-2-1-3-7-20/h4-5,8,11,19H,1-3,6-7H2
InChIKeyLVJGGJRJOPUNLC-UHFFFAOYSA-N
XLogP3.67
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile
CID 168542047
2-[[4-pyrrolidin-1-yl-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543127
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
2-[[3-(azepan-1-yl)-4-methylsulfonylanilino]methylidene]propanedinitrile
CID 168544220
2-[[4-(4-butanoylpiperazin-1-yl)-3-chloroanilino]methylidene]propanedinitrile
CID 168542831
2-[(3-chloro-4-iodoanilino)methylidene]propanedinitrile
CID 168541636
N-(3-chloro-4-pyrrolidin-1-ylphenyl)formamide
CID 168654015
2-[[3-chloro-4-(4-chloropyrazol-1-yl)anilino]methylidene]propanedinitrile
CID 168544055
2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
CID 168542544
2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile
CID 168544057
2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
CID 168541201
3-chloro-N-methyl-4-pyrrolidin-1-ylaniline
CID 91677052

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile (CID 168544054) is 2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(N2CCCCC2)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile?
The InChIKey is LVJGGJRJOPUNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4/c16-14-8-13(19-11-12(9-17)10-18)4-5-15(14)20-6-2-1-3-7-20/h4-5,8,11,19H,1-3,6-7H2.
What are the key properties of 2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile?
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile has a molecular weight of 286.77 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168544054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).