2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile

C16H15ClN4O — CID 168541678

IUPAC2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(C(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C16H15ClN4O/c17-14-5-4-13(16(22)21-6-2-1-3-7-21)8-15(14)20-11-12(9-18)10-19/h4-5,8,11,20H,1-3,6-7H2
InChIKeyWJVWZNMAMHFYQT-UHFFFAOYSA-N
MW314.78 g/mol
LogP3.31
Rot. Bonds3

About 2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile

2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile (PubChem CID 168541678) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile
PubChem CID168541678
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(C(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C16H15ClN4O/c17-14-5-4-13(16(22)21-6-2-1-3-7-21)8-15(14)20-11-12(9-18)10-19/h4-5,8,11,20H,1-3,6-7H2
InChIKeyWJVWZNMAMHFYQT-UHFFFAOYSA-N
XLogP3.31
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339282
2-[[2-(pyrrolidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 47121471
N-(2,5-dichlorophenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044703
N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 72863358
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
2-chloro-5-(piperidine-1-carbonyl)benzenesulfinic acid
CID 118965914
N-[5-(azocane-1-carbonyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 51145614
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522
methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
CID 155961213
2-chloro-5-[4-(piperidine-1-carbonyl)phenyl]benzoic acid
CID 53228855

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile (CID 168541678) is 2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(C(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of 2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile?
The InChIKey is WJVWZNMAMHFYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c17-14-5-4-13(16(22)21-6-2-1-3-7-21)8-15(14)20-11-12(9-18)10-19/h4-5,8,11,20H,1-3,6-7H2.
What are the key properties of 2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile?
2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile has a molecular weight of 314.78 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(piperidine-1-carbonyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168541678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).