2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile

C17H21N5 — CID 168543439

IUPAC2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile
SMILESCN(C)C1CCN(c2ccc(NC=C(C#N)C#N)cc2)CC1
InChIInChI=1S/C17H21N5/c1-21(2)16-7-9-22(10-8-16)17-5-3-15(4-6-17)20-13-14(11-18)12-19/h3-6,13,16,20H,7-10H2,1-2H3
InChIKeyGUESUXDQMYAJCQ-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.56
Rot. Bonds4

About 2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile

2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile (PubChem CID 168543439) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile
PubChem CID168543439
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile
SMILESCN(C)C1CCN(c2ccc(NC=C(C#N)C#N)cc2)CC1
InChIInChI=1S/C17H21N5/c1-21(2)16-7-9-22(10-8-16)17-5-3-15(4-6-17)20-13-14(11-18)12-19/h3-6,13,16,20H,7-10H2,1-2H3
InChIKeyGUESUXDQMYAJCQ-UHFFFAOYSA-N
XLogP2.56
TPSA66.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid
CID 168544756
2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
CID 168544907
2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile
CID 168544438
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168541647
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine
CID 10889414
(1R)-1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 78939752
N,N-dimethyl-1-[4-[1-(methylamino)ethyl]phenyl]piperidin-4-amine
CID 43586115
ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate
CID 8821730
tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine
CID 161481622
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
CID 79019302
2-[[4-[(1-methylpiperidin-4-yl)methoxy]anilino]methylidene]propanedinitrile
CID 168544377
1-[4-(chloromethyl)phenyl]-N,N-dimethylpiperidin-4-amine
CID 43586241

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile (CID 168543439) is 2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile is CN(C)C1CCN(c2ccc(NC=C(C#N)C#N)cc2)CC1.
What is the InChIKey of 2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile?
The InChIKey is GUESUXDQMYAJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-21(2)16-7-9-22(10-8-16)17-5-3-15(4-6-17)20-13-14(11-18)12-19/h3-6,13,16,20H,7-10H2,1-2H3.
What are the key properties of 2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile?
2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile has a molecular weight of 295.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).