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

C20H23N5O5 — CID 46641798

IUPACN-[(3,4-dimethylphenyl)carbamoyl]-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)NC(=O)Nc2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C20H23N5O5/c1-5-9-23-18(28)24(10-6-2)20(30)25(19(23)29)12-16(26)22-17(27)21-15-8-7-13(3)14(4)11-15/h5-8,11H,1-2,9-10,12H2,3-4H3,(H2,21,22,26,27)
InChIKeyMWYAERGIGAOWBK-UHFFFAOYSA-N
MW413.43 g/mol
LogP0.51
Rot. Bonds7

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

N-[(3,4-dimethylphenyl)carbamoyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (PubChem CID 46641798) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)carbamoyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)carbamoyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
PubChem CID46641798
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC NameN-[(3,4-dimethylphenyl)carbamoyl]-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)NC(=O)Nc2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C20H23N5O5/c1-5-9-23-18(28)24(10-6-2)20(30)25(19(23)29)12-16(26)22-17(27)21-15-8-7-13(3)14(4)11-15/h5-8,11H,1-2,9-10,12H2,3-4H3,(H2,21,22,26,27)
InChIKeyMWYAERGIGAOWBK-UHFFFAOYSA-N
XLogP0.51
TPSA124.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3,4-dimethylphenyl)carbamoyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The IUPAC name of N-[(3,4-dimethylphenyl)carbamoyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide (CID 46641798) is N-[(3,4-dimethylphenyl)carbamoyl]-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-[(3,4-dimethylphenyl)carbamoyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)carbamoyl]-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)NC(=O)Nc2ccc(C)c(C)c2)c1=O.
What is the InChIKey of N-[(3,4-dimethylphenyl)carbamoyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
The InChIKey is MWYAERGIGAOWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-5-9-23-18(28)24(10-6-2)20(30)25(19(23)29)12-16(26)22-17(27)21-15-8-7-13(3)14(4)11-15/h5-8,11H,1-2,9-10,12H2,3-4H3,(H2,21,22,26,27).
What are the key properties of N-[(3,4-dimethylphenyl)carbamoyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide?
N-[(3,4-dimethylphenyl)carbamoyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide has a molecular weight of 413.43 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)carbamoyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide is sourced from PubChem (CID 46641798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).