5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

C24H28N4O5 — CID 102020703

IUPAC5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCCCO)CC2)C(=O)N1
InChIInChI=1S/C24H28N4O5/c29-17-5-4-12-27-13-15-28(16-14-27)24(21(30)25-23(32)26-22(24)31)18-8-10-20(11-9-18)33-19-6-2-1-3-7-19/h1-3,6-11,29H,4-5,12-17H2,(H2,25,26,30,31,32)
InChIKeyBCRURWKEIBMTRR-UHFFFAOYSA-N
MW452.51 g/mol
LogP1.43
Rot. Bonds8

About 5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 102020703) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID102020703
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCCCO)CC2)C(=O)N1
InChIInChI=1S/C24H28N4O5/c29-17-5-4-12-27-13-15-28(16-14-27)24(21(30)25-23(32)26-22(24)31)18-8-10-20(11-9-18)33-19-6-2-1-3-7-19/h1-3,6-11,29H,4-5,12-17H2,(H2,25,26,30,31,32)
InChIKeyBCRURWKEIBMTRR-UHFFFAOYSA-N
XLogP1.43
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 102020703) is 5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCCCO)CC2)C(=O)N1.
What is the InChIKey of 5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BCRURWKEIBMTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c29-17-5-4-12-27-13-15-28(16-14-27)24(21(30)25-23(32)26-22(24)31)18-8-10-20(11-9-18)33-19-6-2-1-3-7-19/h1-3,6-11,29H,4-5,12-17H2,(H2,25,26,30,31,32).
What are the key properties of 5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 452.51 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-hydroxybutyl)piperazin-1-yl]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 102020703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).