2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide

C21H19N3O5 — CID 1328056

IUPAC2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESCN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C21H19N3O5/c1-23-19(26)17(20(27)24(2)21(23)28)12-14-8-10-16(11-9-14)29-13-18(25)22-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,25)
InChIKeyOVOJLTHNTCPDTD-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.14
Rot. Bonds5

About 2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide

2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide (PubChem CID 1328056) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
PubChem CID1328056
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
SMILESCN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C21H19N3O5/c1-23-19(26)17(20(27)24(2)21(23)28)12-14-8-10-16(11-9-14)29-13-18(25)22-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,25)
InChIKeyOVOJLTHNTCPDTD-UHFFFAOYSA-N
XLogP2.14
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide (CID 1328056) is 2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide is CN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)N(C)C1=O.
What is the InChIKey of 2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
The InChIKey is OVOJLTHNTCPDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-23-19(26)17(20(27)24(2)21(23)28)12-14-8-10-16(11-9-14)29-13-18(25)22-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,25).
What are the key properties of 2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide?
2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide has a molecular weight of 393.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 1328056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).