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

C20H18Cl2N2O3 — CID 52937668

IUPAC1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2cccc(Cl)c2)C(=O)N1CCc1cccc(Cl)c1
InChIInChI=1S/C20H18Cl2N2O3/c21-16-5-1-3-14(11-16)7-9-23-18(25)13-19(26)24(20(23)27)10-8-15-4-2-6-17(22)12-15/h1-6,11-12H,7-10,13H2
InChIKeyIGZJGFKSBMEGRK-UHFFFAOYSA-N
MW405.28 g/mol
LogP3.96
Rot. Bonds6

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

1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 52937668) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is 1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID52937668
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2cccc(Cl)c2)C(=O)N1CCc1cccc(Cl)c1
InChIInChI=1S/C20H18Cl2N2O3/c21-16-5-1-3-14(11-16)7-9-23-18(25)13-19(26)24(20(23)27)10-8-15-4-2-6-17(22)12-15/h1-6,11-12H,7-10,13H2
InChIKeyIGZJGFKSBMEGRK-UHFFFAOYSA-N
XLogP3.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (CID 52937668) is 1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(CCc2cccc(Cl)c2)C(=O)N1CCc1cccc(Cl)c1.
What is the InChIKey of 1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is IGZJGFKSBMEGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c21-16-5-1-3-14(11-16)7-9-23-18(25)13-19(26)24(20(23)27)10-8-15-4-2-6-17(22)12-15/h1-6,11-12H,7-10,13H2.
What are the key properties of 1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 405.28 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(3-chlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 52937668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).