(2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate

C21H23N5O2 — CID 168610779

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(NC(C#N)=C(C#N)C#N)cc2)CC(C)(C)N1
InChIInChI=1S/C21H23N5O2/c1-20(2)9-17(10-21(3,4)26-20)28-19(27)14-5-7-16(8-6-14)25-18(13-24)15(11-22)12-23/h5-8,17,25-26H,9-10H2,1-4H3
InChIKeyPLEJTKNJCMBESJ-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.39
Rot. Bonds4

About (2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate

(2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate (PubChem CID 168610779) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate
PubChem CID168610779
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(NC(C#N)=C(C#N)C#N)cc2)CC(C)(C)N1
InChIInChI=1S/C21H23N5O2/c1-20(2)9-17(10-21(3,4)26-20)28-19(27)14-5-7-16(8-6-14)25-18(13-24)15(11-22)12-23/h5-8,17,25-26H,9-10H2,1-4H3
InChIKeyPLEJTKNJCMBESJ-UHFFFAOYSA-N
XLogP3.39
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate (CID 168610779) is (2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate is CC1(C)CC(OC(=O)c2ccc(NC(C#N)=C(C#N)C#N)cc2)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate?
The InChIKey is PLEJTKNJCMBESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-20(2)9-17(10-21(3,4)26-20)28-19(27)14-5-7-16(8-6-14)25-18(13-24)15(11-22)12-23/h5-8,17,25-26H,9-10H2,1-4H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate?
(2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate has a molecular weight of 377.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 4-(1,2,2-tricyanoethenylamino)benzoate is sourced from PubChem (CID 168610779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).