4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide

C22H23N3O7 — CID 20636128

IUPAC4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide
SMILESCCOCCC1(Oc2ccc(Oc3ccc(C(=O)NC)cc3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C22H23N3O7/c1-3-30-13-12-22(19(27)24-21(29)25-20(22)28)32-17-10-8-16(9-11-17)31-15-6-4-14(5-7-15)18(26)23-2/h4-11H,3,12-13H2,1-2H3,(H,23,26)(H2,24,25,27,28,29)
InChIKeyIWJZEADZIMWQAP-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.75
Rot. Bonds9

About 4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide

4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide (PubChem CID 20636128) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is 4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide
PubChem CID20636128
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Name4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide
SMILESCCOCCC1(Oc2ccc(Oc3ccc(C(=O)NC)cc3)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C22H23N3O7/c1-3-30-13-12-22(19(27)24-21(29)25-20(22)28)32-17-10-8-16(9-11-17)31-15-6-4-14(5-7-15)18(26)23-2/h4-11H,3,12-13H2,1-2H3,(H,23,26)(H2,24,25,27,28,29)
InChIKeyIWJZEADZIMWQAP-UHFFFAOYSA-N
XLogP1.75
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide (CID 20636128) is 4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide is CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NC)cc3)cc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide?
The InChIKey is IWJZEADZIMWQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-3-30-13-12-22(19(27)24-21(29)25-20(22)28)32-17-10-8-16(9-11-17)31-15-6-4-14(5-7-15)18(26)23-2/h4-11H,3,12-13H2,1-2H3,(H,23,26)(H2,24,25,27,28,29).
What are the key properties of 4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide?
4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide has a molecular weight of 441.44 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(2-ethoxyethyl)-2,4,6-trioxo-1,3-diazinan-5-yl]oxy]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 20636128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).