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

C17H20N2O5 — CID 168537083

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide
SMILESCCNC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(C)c1
InChIInChI=1S/C17H20N2O5/c1-5-18-14(20)11-6-7-13(10(2)8-11)19-9-12-15(21)23-17(3,4)24-16(12)22/h6-9,19H,5H2,1-4H3,(H,18,20)
InChIKeyZMPHKNMUDHVWSJ-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.88
Rot. Bonds4

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

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide (PubChem CID 168537083) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide
PubChem CID168537083
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide
SMILESCCNC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(C)c1
InChIInChI=1S/C17H20N2O5/c1-5-18-14(20)11-6-7-13(10(2)8-11)19-9-12-15(21)23-17(3,4)24-16(12)22/h6-9,19H,5H2,1-4H3,(H,18,20)
InChIKeyZMPHKNMUDHVWSJ-UHFFFAOYSA-N
XLogP1.88
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 168537411
5-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539688
4-(3-aminopropanoylamino)-N-ethyl-3-methylbenzamide
CID 54862801
methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 118323992
2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]acetic acid
CID 168540168
5-[(4-bromo-2,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168536761
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
N-ethyl-3-methyl-4-[[2-(methylamino)acetyl]amino]benzamide;hydrochloride
CID 119714183
N-ethyl-4-(heptan-4-ylamino)-3-methylbenzamide
CID 60935830
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
N-ethyl-3-methyl-4-(2-phenylethylamino)benzamide
CID 60934976

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide (CID 168537083) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide is CCNC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(C)c1.
What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide?
The InChIKey is ZMPHKNMUDHVWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-5-18-14(20)11-6-7-13(10(2)8-11)19-9-12-15(21)23-17(3,4)24-16(12)22/h6-9,19H,5H2,1-4H3,(H,18,20).
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide has a molecular weight of 332.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide is sourced from PubChem (CID 168537083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).