5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione

C22H23IN4O5 — CID 11226622

IUPAC5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccc(I)cc3)cc2)(N2CCN(CCO)CC2)C(=O)N1
InChIInChI=1S/C22H23IN4O5/c23-16-3-7-18(8-4-16)32-17-5-1-15(2-6-17)22(19(29)24-21(31)25-20(22)30)27-11-9-26(10-12-27)13-14-28/h1-8,28H,9-14H2,(H2,24,25,29,30,31)
InChIKeyQZPPOPJGCFXELG-UHFFFAOYSA-N
MW550.35 g/mol
LogP1.25
Rot. Bonds6

About 5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione

5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 11226622) has the molecular formula C22H23IN4O5 and a molecular weight of 550.35 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione
PubChem CID11226622
Molecular FormulaC22H23IN4O5
Molecular Weight550.35 g/mol
Exact Mass550.07
IUPAC Name5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccc(I)cc3)cc2)(N2CCN(CCO)CC2)C(=O)N1
InChIInChI=1S/C22H23IN4O5/c23-16-3-7-18(8-4-16)32-17-5-1-15(2-6-17)22(19(29)24-21(31)25-20(22)30)27-11-9-26(10-12-27)13-14-28/h1-8,28H,9-14H2,(H2,24,25,29,30,31)
InChIKeyQZPPOPJGCFXELG-UHFFFAOYSA-N
XLogP1.25
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.35
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 11317090
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CID 58521
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CID 11295013
CID 11295013
CID 11156328
CID 11156328
CID 11191803
CID 11191803
CID 11388372
CID 11388372
CID 11410471
CID 11410471
CID 44400182
CID 44400182
CID 44400232
CID 44400232
CID 57383
CID 57383
CID 4883829
CID 4883829
CID 11168326
CID 11168326

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione (CID 11226622) is 5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2ccc(Oc3ccc(I)cc3)cc2)(N2CCN(CCO)CC2)C(=O)N1.
What is the InChIKey of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is QZPPOPJGCFXELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN4O5/c23-16-3-7-18(8-4-16)32-17-5-1-15(2-6-17)22(19(29)24-21(31)25-20(22)30)27-11-9-26(10-12-27)13-14-28/h1-8,28H,9-14H2,(H2,24,25,29,30,31).
What are the key properties of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione?
5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 550.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-[4-(4-iodophenoxy)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11226622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).