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

C23H33N5O4 — CID 67622810

IUPAC4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide
SMILESCCCCCCCCC1(N2CCNCC2c2ccc(C(N)=O)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C23H33N5O4/c1-2-3-4-5-6-7-12-23(20(30)26-22(32)27-21(23)31)28-14-13-25-15-18(28)16-8-10-17(11-9-16)19(24)29/h8-11,18,25H,2-7,12-15H2,1H3,(H2,24,29)(H2,26,27,30,31,32)
InChIKeyVQDOOZVVVQAJPT-UHFFFAOYSA-N
MW443.55 g/mol
LogP1.59
Rot. Bonds10

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

4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide (PubChem CID 67622810) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide.

Molecular Properties

Compound Name4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide
PubChem CID67622810
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide
SMILESCCCCCCCCC1(N2CCNCC2c2ccc(C(N)=O)cc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C23H33N5O4/c1-2-3-4-5-6-7-12-23(20(30)26-22(32)27-21(23)31)28-14-13-25-15-18(28)16-8-10-17(11-9-16)19(24)29/h8-11,18,25H,2-7,12-15H2,1H3,(H2,24,29)(H2,26,27,30,31,32)
InChIKeyVQDOOZVVVQAJPT-UHFFFAOYSA-N
XLogP1.59
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.59
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-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide?
The IUPAC name of 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide (CID 67622810) is 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide.
What is the SMILES notation for 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide?
The canonical SMILES for 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide is CCCCCCCCC1(N2CCNCC2c2ccc(C(N)=O)cc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide?
The InChIKey is VQDOOZVVVQAJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-2-3-4-5-6-7-12-23(20(30)26-22(32)27-21(23)31)28-14-13-25-15-18(28)16-8-10-17(11-9-16)19(24)29/h8-11,18,25H,2-7,12-15H2,1H3,(H2,24,29)(H2,26,27,30,31,32).
What are the key properties of 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide?
4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 1.59, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-octyl-2,4,6-trioxo-1,3-diazinan-5-yl)piperazin-2-yl]benzamide is sourced from PubChem (CID 67622810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).