5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride

C17H19ClN2O4 — CID 19975168

IUPAC5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride
SMILESCCC1(c2ccccc2)C(=O)NC(=O)N(CCCCC(=O)Cl)C1=O
InChIInChI=1S/C17H19ClN2O4/c1-2-17(12-8-4-3-5-9-12)14(22)19-16(24)20(15(17)23)11-7-6-10-13(18)21/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,19,22,24)
InChIKeyKKUPBFNQTHGADL-UHFFFAOYSA-N
MW350.80 g/mol
LogP2.35
Rot. Bonds7

About 5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride

5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride (PubChem CID 19975168) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is 5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride.

Molecular Properties

Compound Name5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride
PubChem CID19975168
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride
SMILESCCC1(c2ccccc2)C(=O)NC(=O)N(CCCCC(=O)Cl)C1=O
InChIInChI=1S/C17H19ClN2O4/c1-2-17(12-8-4-3-5-9-12)14(22)19-16(24)20(15(17)23)11-7-6-10-13(18)21/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,19,22,24)
InChIKeyKKUPBFNQTHGADL-UHFFFAOYSA-N
XLogP2.35
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
CID 67864262
1-[2-(diethylamino)ethyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 14414
diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium
CID 3083946
diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide
CID 3083945
(5S)-5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 38988304
5-ethyl-1-(2-oxo-4-piperidin-1-ylbutyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 3026969
5-ethyl-1-(2-hydroxy-3-propoxypropyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 23621858
(5S)-5-ethyl-1-(morpholin-4-ylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 745593
[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;formic acid
CID 67884333
5-ethyl-1-methyl-5-phenyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-diazinane-2,4,6-trione
CID 600468
1-benzyl-5-phenyl-5-sulfanyl-1,3-diazinane-2,4,6-trione
CID 22149443
5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 548425

Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride?
The IUPAC name of 5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride (CID 19975168) is 5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride.
What is the SMILES notation for 5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride?
The canonical SMILES for 5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride is CCC1(c2ccccc2)C(=O)NC(=O)N(CCCCC(=O)Cl)C1=O.
What is the InChIKey of 5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride?
The InChIKey is KKUPBFNQTHGADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-2-17(12-8-4-3-5-9-12)14(22)19-16(24)20(15(17)23)11-7-6-10-13(18)21/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,19,22,24).
What are the key properties of 5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride?
5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride has a molecular weight of 350.80 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride is sourced from PubChem (CID 19975168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).