1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid

C16H16N4O2 — CID 168544756

IUPAC1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid
SMILESN#CC(C#N)=CNc1ccc(N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H16N4O2/c17-9-12(10-18)11-19-14-1-3-15(4-2-14)20-7-5-13(6-8-20)16(21)22/h1-4,11,13,19H,5-8H2,(H,21,22)
InChIKeyXZZLRRGTMOKUGL-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.33
Rot. Bonds4

About 1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid

1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid (PubChem CID 168544756) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid
PubChem CID168544756
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid
SMILESN#CC(C#N)=CNc1ccc(N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H16N4O2/c17-9-12(10-18)11-19-14-1-3-15(4-2-14)20-7-5-13(6-8-20)16(21)22/h1-4,11,13,19H,5-8H2,(H,21,22)
InChIKeyXZZLRRGTMOKUGL-UHFFFAOYSA-N
XLogP2.33
TPSA100.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
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

2-[[4-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile
CID 168543439
2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile
CID 168544438
2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
CID 168544907
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168541647
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
1-[4-[(phenylhydrazinylidene)methyl]phenyl]piperidine-4-carboxylic acid
CID 169383937
(Z)-2-cyano-N-cyclopentyl-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835608
1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid
CID 168540267
methyl 1-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]piperidine-4-carboxylate
CID 169346022
1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832076
ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate
CID 8821730
1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832133

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid (CID 168544756) is 1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid is N#CC(C#N)=CNc1ccc(N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid?
The InChIKey is XZZLRRGTMOKUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c17-9-12(10-18)11-19-14-1-3-15(4-2-14)20-7-5-13(6-8-20)16(21)22/h1-4,11,13,19H,5-8H2,(H,21,22).
What are the key properties of 1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid?
1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168544756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).