1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione

C15H17ClN2O3 — CID 115947305

IUPAC1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(C(C)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H17ClN2O3/c1-3-4-12-13(19)17-15(21)18(14(12)20)9(2)10-5-7-11(16)8-6-10/h5-9,12H,3-4H2,1-2H3,(H,17,19,21)
InChIKeyDVWPKXAAUGCNGA-UHFFFAOYSA-N
MW308.76 g/mol
LogP2.90
Rot. Bonds4

About 1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione

1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 115947305) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID115947305
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(C(C)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H17ClN2O3/c1-3-4-12-13(19)17-15(21)18(14(12)20)9(2)10-5-7-11(16)8-6-10/h5-9,12H,3-4H2,1-2H3,(H,17,19,21)
InChIKeyDVWPKXAAUGCNGA-UHFFFAOYSA-N
XLogP2.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylpentan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 112599238
1-(1-cyclopropylethyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 112599308
1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 112600923
1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64965449
1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115945757
1-[1-(4-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 112597865
methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate
CID 115947465
1-(1-cyclohexylpropyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115948017
1-(3-chloro-5-fluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 107371233
1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 112598679
1-(3-chloro-2-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946218
1-(2-methylsulfanylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 107647379

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione (CID 115947305) is 1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione is CCCC1C(=O)NC(=O)N(C(C)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DVWPKXAAUGCNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-3-4-12-13(19)17-15(21)18(14(12)20)9(2)10-5-7-11(16)8-6-10/h5-9,12H,3-4H2,1-2H3,(H,17,19,21).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione?
1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 308.76 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115947305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).