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

C22H22N2O5 — CID 168540359

IUPAC3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(NC=C3C(=O)OC(C)(C)OC3=O)c2)c(C)c1
InChIInChI=1S/C22H22N2O5/c1-13-8-9-18(14(2)10-13)24-19(25)15-6-5-7-16(11-15)23-12-17-20(26)28-22(3,4)29-21(17)27/h5-12,23H,1-4H3,(H,24,25)
InChIKeyVBQHROYOZOYSHR-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.69
Rot. Bonds4

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

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide (PubChem CID 168540359) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide
PubChem CID168540359
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(NC=C3C(=O)OC(C)(C)OC3=O)c2)c(C)c1
InChIInChI=1S/C22H22N2O5/c1-13-8-9-18(14(2)10-13)24-19(25)15-6-5-7-16(11-15)23-12-17-20(26)28-22(3,4)29-21(17)27/h5-12,23H,1-4H3,(H,24,25)
InChIKeyVBQHROYOZOYSHR-UHFFFAOYSA-N
XLogP3.69
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.69
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 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide 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

N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 168541127
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 17189887
tert-butyl N-[3-[(2,4-dimethylphenyl)carbamoyl]phenyl]carbamate
CID 7667817
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethyl-3-methylbenzamide
CID 168537083
1-N-(4-acetylphenyl)-3-N-(2,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057157
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057160
3-formamido-N-(2-methylphenyl)benzamide
CID 168653763
3-(dimethylamino)-N-(2,4-dimethylphenyl)benzamide
CID 2081678
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
5-[(2-acetyl-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540530
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]thiophene-2-carboxamide
CID 168539388
1-N-(2,4-dimethylphenyl)-3-N-(2-methoxy-5-methylphenyl)benzene-1,3-dicarboxamide
CID 109057155

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide?
The IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide (CID 168540359) is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide.
What is the SMILES notation for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide?
The canonical SMILES for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2cccc(NC=C3C(=O)OC(C)(C)OC3=O)c2)c(C)c1.
What is the InChIKey of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide?
The InChIKey is VBQHROYOZOYSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13-8-9-18(14(2)10-13)24-19(25)15-6-5-7-16(11-15)23-12-17-20(26)28-22(3,4)29-21(17)27/h5-12,23H,1-4H3,(H,24,25).
What are the key properties of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide?
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide has a molecular weight of 394.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide is sourced from PubChem (CID 168540359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).