1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione

C22H28N2O4 — CID 70155955

IUPAC1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)=CCN1C(=O)C(C(=O)Cc2ccccc2)C(=O)N(CCC(C)C)C1=O
InChIInChI=1S/C22H28N2O4/c1-15(2)10-12-23-20(26)19(18(25)14-17-8-6-5-7-9-17)21(27)24(22(23)28)13-11-16(3)4/h5-10,16,19H,11-14H2,1-4H3
InChIKeySVAJOXORKZQMDT-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.22
Rot. Bonds8

About 1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione

1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione (PubChem CID 70155955) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione
PubChem CID70155955
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)=CCN1C(=O)C(C(=O)Cc2ccccc2)C(=O)N(CCC(C)C)C1=O
InChIInChI=1S/C22H28N2O4/c1-15(2)10-12-23-20(26)19(18(25)14-17-8-6-5-7-9-17)21(27)24(22(23)28)13-11-16(3)4/h5-10,16,19H,11-14H2,1-4H3
InChIKeySVAJOXORKZQMDT-UHFFFAOYSA-N
XLogP3.22
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione (CID 70155955) is 1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione is CC(C)=CCN1C(=O)C(C(=O)Cc2ccccc2)C(=O)N(CCC(C)C)C1=O.
What is the InChIKey of 1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SVAJOXORKZQMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15(2)10-12-23-20(26)19(18(25)14-17-8-6-5-7-9-17)21(27)24(22(23)28)13-11-16(3)4/h5-10,16,19H,11-14H2,1-4H3.
What are the key properties of 1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione?
1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 384.48 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-3-(3-methylbutyl)-5-(2-phenylacetyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 70155955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).