5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione

C21H30N2O4 — CID 90371476

IUPAC5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)N(CC(=O)C2CCCCC2)C(=O)C(C)(C2=CCCCC2)C1=O
InChIInChI=1S/C21H30N2O4/c1-3-22-18(25)21(2,16-12-8-5-9-13-16)19(26)23(20(22)27)14-17(24)15-10-6-4-7-11-15/h12,15H,3-11,13-14H2,1-2H3
InChIKeyGOAZPKPNTIRLCR-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.45
Rot. Bonds5

About 5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione

5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 90371476) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione
PubChem CID90371476
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)N(CC(=O)C2CCCCC2)C(=O)C(C)(C2=CCCCC2)C1=O
InChIInChI=1S/C21H30N2O4/c1-3-22-18(25)21(2,16-12-8-5-9-13-16)19(26)23(20(22)27)14-17(24)15-10-6-4-7-11-15/h12,15H,3-11,13-14H2,1-2H3
InChIKeyGOAZPKPNTIRLCR-UHFFFAOYSA-N
XLogP3.45
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.45
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 5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione (CID 90371476) is 5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione is CCN1C(=O)N(CC(=O)C2CCCCC2)C(=O)C(C)(C2=CCCCC2)C1=O.
What is the InChIKey of 5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is GOAZPKPNTIRLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-3-22-18(25)21(2,16-12-8-5-9-13-16)19(26)23(20(22)27)14-17(24)15-10-6-4-7-11-15/h12,15H,3-11,13-14H2,1-2H3.
What are the key properties of 5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione?
5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 374.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-1-(2-cyclohexyl-2-oxoethyl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 90371476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).