1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione

C22H24N2O5 — CID 52937671

IUPAC1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CCN2C(=O)CC(=O)N(CCc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C22H24N2O5/c1-28-18-7-3-16(4-8-18)11-13-23-20(25)15-21(26)24(22(23)27)14-12-17-5-9-19(29-2)10-6-17/h3-10H,11-15H2,1-2H3
InChIKeyHYOOEOUNCNILSS-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.67
Rot. Bonds8

About 1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione

1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 52937671) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID52937671
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CCN2C(=O)CC(=O)N(CCc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C22H24N2O5/c1-28-18-7-3-16(4-8-18)11-13-23-20(25)15-21(26)24(22(23)27)14-12-17-5-9-19(29-2)10-6-17/h3-10H,11-15H2,1-2H3
InChIKeyHYOOEOUNCNILSS-UHFFFAOYSA-N
XLogP2.67
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione (CID 52937671) is 1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione is COc1ccc(CCN2C(=O)CC(=O)N(CCc3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is HYOOEOUNCNILSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-28-18-7-3-16(4-8-18)11-13-23-20(25)15-21(26)24(22(23)27)14-12-17-5-9-19(29-2)10-6-17/h3-10H,11-15H2,1-2H3.
What are the key properties of 1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione?
1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 396.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 52937671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).