4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid

C23H32N4O5 — CID 54476658

IUPAC4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid
SMILESCCCCCCCCC1(C2CNCCN2c2ccc(C(=O)O)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C23H32N4O5/c1-2-3-4-5-6-7-12-23(20(30)25-22(32)26-21(23)31)18-15-24-13-14-27(18)17-10-8-16(9-11-17)19(28)29/h8-11,18,24H,2-7,12-15H2,1H3,(H,28,29)(H2,25,26,30,31,32)
InChIKeyXMBDNFFMSLWUED-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.27
Rot. Bonds10

About 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid

4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid (PubChem CID 54476658) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid
PubChem CID54476658
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid
SMILESCCCCCCCCC1(C2CNCCN2c2ccc(C(=O)O)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C23H32N4O5/c1-2-3-4-5-6-7-12-23(20(30)25-22(32)26-21(23)31)18-15-24-13-14-27(18)17-10-8-16(9-11-17)19(28)29/h8-11,18,24H,2-7,12-15H2,1H3,(H,28,29)(H2,25,26,30,31,32)
InChIKeyXMBDNFFMSLWUED-UHFFFAOYSA-N
XLogP2.27
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid (CID 54476658) is 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid is CCCCCCCCC1(C2CNCCN2c2ccc(C(=O)O)cc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid?
The InChIKey is XMBDNFFMSLWUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-2-3-4-5-6-7-12-23(20(30)25-22(32)26-21(23)31)18-15-24-13-14-27(18)17-10-8-16(9-11-17)19(28)29/h8-11,18,24H,2-7,12-15H2,1H3,(H,28,29)(H2,25,26,30,31,32).
What are the key properties of 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid?
4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid has a molecular weight of 444.53 g/mol, XLogP of 2.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 54476658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).