5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide

C17H20N2O6 — CID 168537487

IUPAC5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1C(=O)N(C)C
InChIInChI=1S/C17H20N2O6/c1-17(2)24-15(21)12(16(22)25-17)9-18-10-6-7-13(23-5)11(8-10)14(20)19(3)4/h6-9,18H,1-5H3
InChIKeyXZIZLMCGYNAULK-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.53
Rot. Bonds4

About 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide

5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide (PubChem CID 168537487) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide
PubChem CID168537487
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1C(=O)N(C)C
InChIInChI=1S/C17H20N2O6/c1-17(2)24-15(21)12(16(22)25-17)9-18-10-6-7-13(23-5)11(8-10)14(20)19(3)4/h6-9,18H,1-5H3
InChIKeyXZIZLMCGYNAULK-UHFFFAOYSA-N
XLogP1.53
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide (CID 168537487) is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide is COc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1C(=O)N(C)C.
What is the InChIKey of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide?
The InChIKey is XZIZLMCGYNAULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-17(2)24-15(21)12(16(22)25-17)9-18-10-6-7-13(23-5)11(8-10)14(20)19(3)4/h6-9,18H,1-5H3.
What are the key properties of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide?
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide has a molecular weight of 348.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 168537487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).