(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate

C23H30N2O6 — CID 168541042

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)CC(C)(C)N1
InChIInChI=1S/C23H30N2O6/c1-21(2)11-16(12-22(3,4)25-21)29-18(26)14-7-9-15(10-8-14)24-13-17-19(27)30-23(5,6)31-20(17)28/h7-10,13,16,24-25H,11-12H2,1-6H3
InChIKeyMKIZBQBVNJNRBU-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.28
Rot. Bonds4

About (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate

(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (PubChem CID 168541042) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
PubChem CID168541042
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)CC(C)(C)N1
InChIInChI=1S/C23H30N2O6/c1-21(2)11-16(12-22(3,4)25-21)29-18(26)14-7-9-15(10-8-14)24-13-17-19(27)30-23(5,6)31-20(17)28/h7-10,13,16,24-25H,11-12H2,1-6H3
InChIKeyMKIZBQBVNJNRBU-UHFFFAOYSA-N
XLogP3.28
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (CID 168541042) is (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is CC1(C)CC(OC(=O)c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The InChIKey is MKIZBQBVNJNRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-21(2)11-16(12-22(3,4)25-21)29-18(26)14-7-9-15(10-8-14)24-13-17-19(27)30-23(5,6)31-20(17)28/h7-10,13,16,24-25H,11-12H2,1-6H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate has a molecular weight of 430.50 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is sourced from PubChem (CID 168541042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).