1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione

C15H25N3O6 — CID 20820372

IUPAC1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOCCCn1c(=O)n(CCCOC)c(=O)n(CCC(C)=O)c1=O
InChIInChI=1S/C15H25N3O6/c1-12(19)6-9-18-14(21)16(7-4-10-23-2)13(20)17(15(18)22)8-5-11-24-3/h4-11H2,1-3H3
InChIKeyWAAAJJWUHJKIGT-UHFFFAOYSA-N
MW343.38 g/mol
LogP-0.78
Rot. Bonds11

About 1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione

1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 20820372) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID20820372
Molecular FormulaC15H25N3O6
Molecular Weight343.38 g/mol
Exact Mass343.17
IUPAC Name1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOCCCn1c(=O)n(CCCOC)c(=O)n(CCC(C)=O)c1=O
InChIInChI=1S/C15H25N3O6/c1-12(19)6-9-18-14(21)16(7-4-10-23-2)13(20)17(15(18)22)8-5-11-24-3/h4-11H2,1-3H3
InChIKeyWAAAJJWUHJKIGT-UHFFFAOYSA-N
XLogP-0.78
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione (CID 20820372) is 1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione is COCCCn1c(=O)n(CCCOC)c(=O)n(CCC(C)=O)c1=O.
What is the InChIKey of 1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is WAAAJJWUHJKIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O6/c1-12(19)6-9-18-14(21)16(7-4-10-23-2)13(20)17(15(18)22)8-5-11-24-3/h4-11H2,1-3H3.
What are the key properties of 1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione?
1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 343.38 g/mol, XLogP of -0.78, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methoxypropyl)-5-(3-oxobutyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20820372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).