N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane

C24H36N2O4 — CID 159694567

IUPACN-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane
SMILESC.CC1(C(=O)NCc2ccccc2)COC(=O)OC1.NCc1ccccc1.[3H]CCC
InChIInChI=1S/C13H15NO4.C7H9N.C3H8.CH4/c1-13(8-17-12(16)18-9-13)11(15)14-7-10-5-3-2-4-6-10;8-6-7-4-2-1-3-5-7;1-3-2;/h2-6H,7-9H2,1H3,(H,14,15);1-5H,6,8H2;3H2,1-2H3;1H4/i;;1T;
InChIKeyMWVPCGKIBKHFHK-OMZIZINFSA-N
MW418.57 g/mol
LogP4.67
Rot. Bonds5

About N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane

N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane (PubChem CID 159694567) has the molecular formula C24H36N2O4 and a molecular weight of 418.57 g/mol. Its IUPAC name is N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane.

Molecular Properties

Compound NameN-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane
PubChem CID159694567
Molecular FormulaC24H36N2O4
Molecular Weight418.57 g/mol
Exact Mass418.28
IUPAC NameN-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane
SMILESC.CC1(C(=O)NCc2ccccc2)COC(=O)OC1.NCc1ccccc1.[3H]CCC
InChIInChI=1S/C13H15NO4.C7H9N.C3H8.CH4/c1-13(8-17-12(16)18-9-13)11(15)14-7-10-5-3-2-4-6-10;8-6-7-4-2-1-3-5-7;1-3-2;/h2-6H,7-9H2,1H3,(H,14,15);1-5H,6,8H2;3H2,1-2H3;1H4/i;;1T;
InChIKeyMWVPCGKIBKHFHK-OMZIZINFSA-N
XLogP4.67
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane?
The IUPAC name of N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane (CID 159694567) is N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane.
What is the SMILES notation for N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane?
The canonical SMILES for N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane is C.CC1(C(=O)NCc2ccccc2)COC(=O)OC1.NCc1ccccc1.[3H]CCC.
What is the InChIKey of N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane?
The InChIKey is MWVPCGKIBKHFHK-OMZIZINFSA-N. The full InChI is InChI=1S/C13H15NO4.C7H9N.C3H8.CH4/c1-13(8-17-12(16)18-9-13)11(15)14-7-10-5-3-2-4-6-10;8-6-7-4-2-1-3-5-7;1-3-2;/h2-6H,7-9H2,1H3,(H,14,15);1-5H,6,8H2;3H2,1-2H3;1H4/i;;1T;.
What are the key properties of N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane?
N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane has a molecular weight of 418.57 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-methyl-2-oxo-1,3-dioxane-5-carboxamide;methane;phenylmethanamine;1-tritiopropane is sourced from PubChem (CID 159694567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).