1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione

C21H20ClN3O3 — CID 7506254

IUPAC1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\[C@H](C)c1ccccc1)C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H20ClN3O3/c1-3-17(23-13(2)14-7-5-4-6-8-14)18-19(26)24-21(28)25(20(18)27)16-11-9-15(22)10-12-16/h4-13,18H,3H2,1-2H3,(H,24,26,28)/b23-17+/t13-,18?/m1/s1
InChIKeyOPRNNJKTXSCLCZ-XCBMLEBVSA-N
MW397.86 g/mol
LogP4.15
Rot. Bonds5

About 1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione

1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7506254) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7506254
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\[C@H](C)c1ccccc1)C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H20ClN3O3/c1-3-17(23-13(2)14-7-5-4-6-8-14)18-19(26)24-21(28)25(20(18)27)16-11-9-15(22)10-12-16/h4-13,18H,3H2,1-2H3,(H,24,26,28)/b23-17+/t13-,18?/m1/s1
InChIKeyOPRNNJKTXSCLCZ-XCBMLEBVSA-N
XLogP4.15
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7506254) is 1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione is CC/C(=N\[C@H](C)c1ccccc1)C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OPRNNJKTXSCLCZ-XCBMLEBVSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-3-17(23-13(2)14-7-5-4-6-8-14)18-19(26)24-21(28)25(20(18)27)16-11-9-15(22)10-12-16/h4-13,18H,3H2,1-2H3,(H,24,26,28)/b23-17+/t13-,18?/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 397.86 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[C-ethyl-N-[(1R)-1-phenylethyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7506254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).