1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione

C19H33N5O8 — CID 90865155

About 1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione

1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 90865155) has the molecular formula C19H33N5O8 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 90865155
• Molecular Formula: C19H33N5O8
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.23
• IUPAC Name: 1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione
• SMILES: CCCN1COCN(COCCn2c(=O)n(CCO)c(=O)n(CCOC(C)C)c2=O)C1=O
• InChI: InChI=1S/C19H33N5O8/c1-4-5-20-12-31-14-21(16(20)26)13-30-10-7-23-17(27)22(6-9-25)18(28)24(19(23)29)8-11-32-15(2)3/h15,25H,4-14H2,1-3H3
• InChIKey: QDFBBTTWAYNBLD-UHFFFAOYSA-N
• XLogP: -1.36
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 90865155) is 1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione is CCCN1COCN(COCCn2c(=O)n(CCO)c(=O)n(CCOC(C)C)c2=O)C1=O.

What is the InChIKey of 1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?

The InChIKey is QDFBBTTWAYNBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O8/c1-4-5-20-12-31-14-21(16(20)26)13-30-10-7-23-17(27)22(6-9-25)18(28)24(19(23)29)8-11-32-15(2)3/h15,25H,4-14H2,1-3H3.

What are the key properties of 1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione?

1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 459.50 g/mol, XLogP of -1.36, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxyethyl)-3-[2-[(4-oxo-5-propyl-1,3,5-oxadiazinan-3-yl)methoxy]ethyl]-5-(2-propan-2-yloxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 90865155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).