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

C21H20N2O5 — CID 168538478

IUPAC3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)c1
InChIInChI=1S/C21H20N2O5/c1-21(2)27-19(25)17(20(26)28-21)12-23-16-9-7-13(8-10-16)14-5-4-6-15(11-14)18(24)22-3/h4-12,23H,1-3H3,(H,22,24)
InChIKeyGKWUBOAEYPSPGW-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.85
Rot. Bonds4

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

3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide (PubChem CID 168538478) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide
PubChem CID168538478
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)c1
InChIInChI=1S/C21H20N2O5/c1-21(2)27-19(25)17(20(26)28-21)12-23-16-9-7-13(8-10-16)14-5-4-6-15(11-14)18(24)22-3/h4-12,23H,1-3H3,(H,22,24)
InChIKeyGKWUBOAEYPSPGW-UHFFFAOYSA-N
XLogP2.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.85
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'}

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Related Compounds

3-(4-formamidophenyl)-N-methylbenzamide
CID 168653692
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluoro-N-methylbenzamide
CID 168537731
2,2-dimethyl-5-[(4-pyrimidin-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168537255
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
N-(4-anilinophenyl)-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 168541127
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
5-[[4-(4-hydroxybenzoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538877
3-[4-(hydroxymethyl)phenyl]-N-methylbenzamide
CID 172740220
2,2-dimethyl-5-[[4-(3-phenylmethoxyphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168539769
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537462
5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 6273003

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide (CID 168538478) is 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)c1.
What is the InChIKey of 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide?
The InChIKey is GKWUBOAEYPSPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-21(2)27-19(25)17(20(26)28-21)12-23-16-9-7-13(8-10-16)14-5-4-6-15(11-14)18(24)22-3/h4-12,23H,1-3H3,(H,22,24).
What are the key properties of 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide?
3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide has a molecular weight of 380.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-N-methylbenzamide is sourced from PubChem (CID 168538478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).