5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione

C25H30N2O3 — CID 11304322

IUPAC5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCN1C(=O)NC(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O
InChIInChI=1S/C25H30N2O3/c1-2-3-4-5-12-17-27-23(29)25(22(28)26-24(27)30,18-20-13-8-6-9-14-20)19-21-15-10-7-11-16-21/h6-11,13-16H,2-5,12,17-19H2,1H3,(H,26,28,30)
InChIKeyRPWIQRQCHAMSDS-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.51
Rot. Bonds10

About 5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione

5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione (PubChem CID 11304322) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione
PubChem CID11304322
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCN1C(=O)NC(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O
InChIInChI=1S/C25H30N2O3/c1-2-3-4-5-12-17-27-23(29)25(22(28)26-24(27)30,18-20-13-8-6-9-14-20)19-21-15-10-7-11-16-21/h6-11,13-16H,2-5,12,17-19H2,1H3,(H,26,28,30)
InChIKeyRPWIQRQCHAMSDS-UHFFFAOYSA-N
XLogP4.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione (CID 11304322) is 5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione is CCCCCCCN1C(=O)NC(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O.
What is the InChIKey of 5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione?
The InChIKey is RPWIQRQCHAMSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-2-3-4-5-12-17-27-23(29)25(22(28)26-24(27)30,18-20-13-8-6-9-14-20)19-21-15-10-7-11-16-21/h6-11,13-16H,2-5,12,17-19H2,1H3,(H,26,28,30).
What are the key properties of 5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione?
5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione has a molecular weight of 406.53 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11304322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).