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

C18H21NO6 — CID 23303316

IUPACbutyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C18H21NO6/c1-4-5-10-23-15(20)12-6-8-13(9-7-12)19-11-14-16(21)24-18(2,3)25-17(14)22/h6-9,11,19H,4-5,10H2,1-3H3
InChIKeyKDUMQRVXGWUECE-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.78
Rot. Bonds6

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

butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (PubChem CID 23303316) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
PubChem CID23303316
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namebutyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C18H21NO6/c1-4-5-10-23-15(20)12-6-8-13(9-7-12)19-11-14-16(21)24-18(2,3)25-17(14)22/h6-9,11,19H,4-5,10H2,1-3H3
InChIKeyKDUMQRVXGWUECE-UHFFFAOYSA-N
XLogP2.78
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.78
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate;ethyl 4-iodobenzoate
CID 157265289
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 168540558
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
2-ethylhexyl 4-[(4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 140998941
ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate
CID 58880262
(111C)butyl benzoate
CID 11994383
butyl 4-(decanoylamino)benzoate
CID 3404776
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
dodecyl 4-[(6-methyl-4H-pyran-3-ylidene)methylamino]benzoate
CID 140998940
butyl 4-(hydroxymethyl)benzoate
CID 54464600
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The IUPAC name of butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate (CID 23303316) is butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate.
What is the SMILES notation for butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The canonical SMILES for butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is CCCCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
The InChIKey is KDUMQRVXGWUECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-4-5-10-23-15(20)12-6-8-13(9-7-12)19-11-14-16(21)24-18(2,3)25-17(14)22/h6-9,11,19H,4-5,10H2,1-3H3.
What are the key properties of butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate?
butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate has a molecular weight of 347.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate is sourced from PubChem (CID 23303316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).