N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

C21H26N4O4 — CID 32828438

IUPACN-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccccc2C(C)(C)C)c1=O
InChIInChI=1S/C21H26N4O4/c1-6-12-23-18(27)24(13-7-2)20(29)25(19(23)28)14-17(26)22-16-11-9-8-10-15(16)21(3,4)5/h6-11H,1-2,12-14H2,3-5H3,(H,22,26)
InChIKeyIZUFRSJPNCXKRP-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.48
Rot. Bonds7

About N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (PubChem CID 32828438) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
PubChem CID32828438
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccccc2C(C)(C)C)c1=O
InChIInChI=1S/C21H26N4O4/c1-6-12-23-18(27)24(13-7-2)20(29)25(19(23)28)14-17(26)22-16-11-9-8-10-15(16)21(3,4)5/h6-11H,1-2,12-14H2,3-5H3,(H,22,26)
InChIKeyIZUFRSJPNCXKRP-UHFFFAOYSA-N
XLogP1.48
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (CID 32828438) is N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccccc2C(C)(C)C)c1=O.
What is the InChIKey of N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The InChIKey is IZUFRSJPNCXKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-6-12-23-18(27)24(13-7-2)20(29)25(19(23)28)14-17(26)22-16-11-9-8-10-15(16)21(3,4)5/h6-11H,1-2,12-14H2,3-5H3,(H,22,26).
What are the key properties of N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide has a molecular weight of 398.46 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is sourced from PubChem (CID 32828438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).