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

C17H19ClN4O — CID 168544057

IUPAC2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(OCCN2CCCCC2)c(Cl)c1
InChIInChI=1S/C17H19ClN4O/c18-16-10-15(21-13-14(11-19)12-20)4-5-17(16)23-9-8-22-6-2-1-3-7-22/h4-5,10,13,21H,1-3,6-9H2
InChIKeySEQCSNURSSZNTO-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.55
Rot. Bonds6

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

2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile (PubChem CID 168544057) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile
PubChem CID168544057
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(OCCN2CCCCC2)c(Cl)c1
InChIInChI=1S/C17H19ClN4O/c18-16-10-15(21-13-14(11-19)12-20)4-5-17(16)23-9-8-22-6-2-1-3-7-22/h4-5,10,13,21H,1-3,6-9H2
InChIKeySEQCSNURSSZNTO-UHFFFAOYSA-N
XLogP3.55
TPSA72.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.55
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

3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol
CID 168596937
2-[[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339007
N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]acetamide
CID 10390905
2-[[3-chloro-4-(pyridin-3-ylmethoxy)anilino]methylidene]propanedinitrile
CID 39823160
1-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-N-methylethanamine
CID 62911050
1-[2-(4-azido-2-chlorophenoxy)ethyl]piperidine
CID 150844111
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
3-chloro-4-methoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54806952
2-[[4-[2-(azepan-1-yl)ethoxy]phenyl]hydrazinylidene]propanedinitrile
CID 169338348
1-[2-(4-benzyl-2-chlorophenoxy)ethyl]pyrrolidine
CID 10852867
1-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39382567
2-chloro-4-(2,2-dicyanoethenylamino)benzoic acid
CID 168541201

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile (CID 168544057) is 2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(OCCN2CCCCC2)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile?
The InChIKey is SEQCSNURSSZNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-16-10-15(21-13-14(11-19)12-20)4-5-17(16)23-9-8-22-6-2-1-3-7-22/h4-5,10,13,21H,1-3,6-9H2.
What are the key properties of 2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile?
2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile has a molecular weight of 330.82 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(2-piperidin-1-ylethoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).