2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile

C17H20N4O — CID 168544377

IUPAC2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile
SMILESCN1CCC(COc2ccc(NC=C(C#N)C#N)cc2)CC1
InChIInChI=1S/C17H20N4O/c1-21-8-6-14(7-9-21)13-22-17-4-2-16(3-5-17)20-12-15(10-18)11-19/h2-5,12,14,20H,6-9,13H2,1H3
InChIKeyGGPFJQSFLMNRFS-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.75
Rot. Bonds5

About 2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile

2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile (PubChem CID 168544377) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile
PubChem CID168544377
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile
SMILESCN1CCC(COc2ccc(NC=C(C#N)C#N)cc2)CC1
InChIInChI=1S/C17H20N4O/c1-21-8-6-14(7-9-21)13-22-17-4-2-16(3-5-17)20-12-15(10-18)11-19/h2-5,12,14,20H,6-9,13H2,1H3
InChIKeyGGPFJQSFLMNRFS-UHFFFAOYSA-N
XLogP2.75
TPSA72.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.75
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

1-methyl-4-[(4-methylphenoxy)methyl]piperidine
CID 123249578
3-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
CID 68710696
2-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]propanedinitrile
CID 168543395
12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266586
3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345691
tert-butyl 4-[[2-(2,2-dicyanoethenylamino)-4-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 168544359
4-[(4-methoxy-3-methylphenoxy)methyl]-1-methylpiperidine
CID 58748493
methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate
CID 19629064
2-[[4-(2,6-dimethylpiperidin-1-yl)sulfonylanilino]methylidene]propanedinitrile
CID 168542499
5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine
CID 59774841
1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid
CID 168544756
4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile
CID 60909247

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile (CID 168544377) is 2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile is CN1CCC(COc2ccc(NC=C(C#N)C#N)cc2)CC1.
What is the InChIKey of 2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile?
The InChIKey is GGPFJQSFLMNRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-21-8-6-14(7-9-21)13-22-17-4-2-16(3-5-17)20-12-15(10-18)11-19/h2-5,12,14,20H,6-9,13H2,1H3.
What are the key properties of 2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile?
2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile has a molecular weight of 296.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).