1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

C20H28N2O3 — CID 52937765

IUPAC1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCN1C(=O)CC(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C20H28N2O3/c1-2-3-4-5-6-10-14-21-18(23)16-19(24)22(20(21)25)15-13-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-16H2,1H3
InChIKeyMHPSUTWAAXOBNB-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.77
Rot. Bonds10

About 1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 52937765) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID52937765
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCN1C(=O)CC(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C20H28N2O3/c1-2-3-4-5-6-10-14-21-18(23)16-19(24)22(20(21)25)15-13-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-16H2,1H3
InChIKeyMHPSUTWAAXOBNB-UHFFFAOYSA-N
XLogP3.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
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 1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 52937765) is 1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is CCCCCCCCN1C(=O)CC(=O)N(CCc2ccccc2)C1=O.
What is the InChIKey of 1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MHPSUTWAAXOBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-2-3-4-5-6-10-14-21-18(23)16-19(24)22(20(21)25)15-13-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-16H2,1H3.
What are the key properties of 1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?
1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 344.45 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 52937765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).