N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide

C20H22N4O4 — CID 4317336

IUPACN-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)NN=CC2C(=O)NC(=O)N(C3CC4CCC3C4)C2=O)cc1
InChIInChI=1S/C20H22N4O4/c1-11-2-5-13(6-3-11)17(25)23-21-10-15-18(26)22-20(28)24(19(15)27)16-9-12-4-7-14(16)8-12/h2-3,5-6,10,12,14-16H,4,7-9H2,1H3,(H,23,25)(H,22,26,28)
InChIKeyVNLYQISRZILDHJ-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.59
Rot. Bonds4

About N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide

N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide (PubChem CID 4317336) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide
PubChem CID4317336
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)NN=CC2C(=O)NC(=O)N(C3CC4CCC3C4)C2=O)cc1
InChIInChI=1S/C20H22N4O4/c1-11-2-5-13(6-3-11)17(25)23-21-10-15-18(26)22-20(28)24(19(15)27)16-9-12-4-7-14(16)8-12/h2-3,5-6,10,12,14-16H,4,7-9H2,1H3,(H,23,25)(H,22,26,28)
InChIKeyVNLYQISRZILDHJ-UHFFFAOYSA-N
XLogP1.59
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
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-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide (CID 4317336) is N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)NN=CC2C(=O)NC(=O)N(C3CC4CCC3C4)C2=O)cc1.
What is the InChIKey of N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide?
The InChIKey is VNLYQISRZILDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-11-2-5-13(6-3-11)17(25)23-21-10-15-18(26)22-20(28)24(19(15)27)16-9-12-4-7-14(16)8-12/h2-3,5-6,10,12,14-16H,4,7-9H2,1H3,(H,23,25)(H,22,26,28).
What are the key properties of N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide?
N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide has a molecular weight of 382.42 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bicyclo[2.2.1]heptanyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 4317336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).