[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol

C30H44N2O7 — CID 161436128

IUPAC[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC2CN(COC)C(=O)N(COC)C2)cc1
InChIInChI=1S/C20H30N2O6.C10H14O/c1-5-15(2)16-6-8-17(9-7-16)27-12-19(23)28-18-10-21(13-25-3)20(24)22(11-18)14-26-4;1-3-8(2)9-4-6-10(11)7-5-9/h6-9,15,18H,5,10-14H2,1-4H3;4-8,11H,3H2,1-2H3
InChIKeyVYRBATZCKCKNIG-UHFFFAOYSA-N
MW544.69 g/mol
LogP5.34
Rot. Bonds12

About [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol

[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol (PubChem CID 161436128) has the molecular formula C30H44N2O7 and a molecular weight of 544.69 g/mol. Its IUPAC name is [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol.

Molecular Properties

Compound Name[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol
PubChem CID161436128
Molecular FormulaC30H44N2O7
Molecular Weight544.69 g/mol
Exact Mass544.31
IUPAC Name[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC2CN(COC)C(=O)N(COC)C2)cc1
InChIInChI=1S/C20H30N2O6.C10H14O/c1-5-15(2)16-6-8-17(9-7-16)27-12-19(23)28-18-10-21(13-25-3)20(24)22(11-18)14-26-4;1-3-8(2)9-4-6-10(11)7-5-9/h6-9,15,18H,5,10-14H2,1-4H3;4-8,11H,3H2,1-2H3
InChIKeyVYRBATZCKCKNIG-UHFFFAOYSA-N
XLogP5.34
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol?
The IUPAC name of [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol (CID 161436128) is [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol.
What is the SMILES notation for [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol?
The canonical SMILES for [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC2CN(COC)C(=O)N(COC)C2)cc1.
What is the InChIKey of [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol?
The InChIKey is VYRBATZCKCKNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6.C10H14O/c1-5-15(2)16-6-8-17(9-7-16)27-12-19(23)28-18-10-21(13-25-3)20(24)22(11-18)14-26-4;1-3-8(2)9-4-6-10(11)7-5-9/h6-9,15,18H,5,10-14H2,1-4H3;4-8,11H,3H2,1-2H3.
What are the key properties of [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol?
[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol has a molecular weight of 544.69 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 2-(4-butan-2-ylphenoxy)acetate;4-butan-2-ylphenol is sourced from PubChem (CID 161436128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).