N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide

C14H14N4O4 — CID 73334233

IUPACN-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide
SMILESCN1C(=O)C(/C=N/NC(=O)c2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C14H14N4O4/c1-17-12(20)10(13(21)18(2)14(17)22)8-15-16-11(19)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,19)/b15-8+
InChIKeyTWPBICYCXFQQLM-OVCLIPMQSA-N
MW302.29 g/mol
LogP0.07
Rot. Bonds3

About N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide

N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide (PubChem CID 73334233) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide
PubChem CID73334233
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC NameN-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide
SMILESCN1C(=O)C(/C=N/NC(=O)c2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C14H14N4O4/c1-17-12(20)10(13(21)18(2)14(17)22)8-15-16-11(19)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,19)/b15-8+
InChIKeyTWPBICYCXFQQLM-OVCLIPMQSA-N
XLogP0.07
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide?
The IUPAC name of N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide (CID 73334233) is N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide?
The canonical SMILES for N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide is CN1C(=O)C(/C=N/NC(=O)c2ccccc2)C(=O)N(C)C1=O.
What is the InChIKey of N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide?
The InChIKey is TWPBICYCXFQQLM-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-17-12(20)10(13(21)18(2)14(17)22)8-15-16-11(19)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,19)/b15-8+.
What are the key properties of N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide?
N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide has a molecular weight of 302.29 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 73334233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).