2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione

C17H22ClN3O2 — CID 135571218

IUPAC2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione
SMILESCCC[C@H](C)C1(CC)C(=O)NC(=Nc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C17H22ClN3O2/c1-4-6-11(3)17(5-2)14(22)20-16(21-15(17)23)19-13-9-7-12(18)8-10-13/h7-11H,4-6H2,1-3H3,(H2,19,20,21,22,23)/t11-/m0/s1
InChIKeyOVXVZMLCPGYBPM-NSHDSACASA-N
MW335.84 g/mol
LogP3.41
Rot. Bonds5

About 2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione

2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione (PubChem CID 135571218) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione
PubChem CID135571218
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione
SMILESCCC[C@H](C)C1(CC)C(=O)NC(=Nc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C17H22ClN3O2/c1-4-6-11(3)17(5-2)14(22)20-16(21-15(17)23)19-13-9-7-12(18)8-10-13/h7-11H,4-6H2,1-3H3,(H2,19,20,21,22,23)/t11-/m0/s1
InChIKeyOVXVZMLCPGYBPM-NSHDSACASA-N
XLogP3.41
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-(4-fluorophenyl)imino-5-[(2R)-pentan-2-yl]-1,3-diazinane-4,6-dione
CID 135571219
sodium;azane;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;hydride
CID 173189640
sodium 5-ethyl-5-[(2R)-pentan-2-yl]pyrimidin-3-ide-2,4,6-trione
CID 23692753
5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate
CID 3867239
1-chloro-4-(1-chloro-2-methylpentyl)benzene
CID 63429099
2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide
CID 135618463
sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 87676278
3-ethyl-3-propan-2-yl-1H-indol-2-one
CID 45094674
1-chloro-4-[1-(4-fluorophenyl)butyl]benzene
CID 143326829
1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine
CID 81351612
1-chloro-4-(2-nitrosopropyl)benzene
CID 134994118
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
CID 67062371

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione?
The IUPAC name of 2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione (CID 135571218) is 2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione is CCC[C@H](C)C1(CC)C(=O)NC(=Nc2ccc(Cl)cc2)NC1=O.
What is the InChIKey of 2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione?
The InChIKey is OVXVZMLCPGYBPM-NSHDSACASA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-4-6-11(3)17(5-2)14(22)20-16(21-15(17)23)19-13-9-7-12(18)8-10-13/h7-11H,4-6H2,1-3H3,(H2,19,20,21,22,23)/t11-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione?
2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione has a molecular weight of 335.84 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)imino-5-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 135571218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).