6-acetyl-3-benzyl-1,3,6-triazonan-2-one

C15H21N3O2 — CID 170035651

IUPAC6-acetyl-3-benzyl-1,3,6-triazonan-2-one
SMILESCC(=O)N1CCCNC(=O)N(Cc2ccccc2)CC1
InChIInChI=1S/C15H21N3O2/c1-13(19)17-9-5-8-16-15(20)18(11-10-17)12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3,(H,16,20)
InChIKeyORZOPRUUBIAUKM-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.45
Rot. Bonds2

About 6-acetyl-3-benzyl-1,3,6-triazonan-2-one

6-acetyl-3-benzyl-1,3,6-triazonan-2-one (PubChem CID 170035651) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-acetyl-3-benzyl-1,3,6-triazonan-2-one.

Molecular Properties

Compound Name6-acetyl-3-benzyl-1,3,6-triazonan-2-one
PubChem CID170035651
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name6-acetyl-3-benzyl-1,3,6-triazonan-2-one
SMILESCC(=O)N1CCCNC(=O)N(Cc2ccccc2)CC1
InChIInChI=1S/C15H21N3O2/c1-13(19)17-9-5-8-16-15(20)18(11-10-17)12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3,(H,16,20)
InChIKeyORZOPRUUBIAUKM-UHFFFAOYSA-N
XLogP1.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-benzyl-1,3,6-triazonan-2-one?
The IUPAC name of 6-acetyl-3-benzyl-1,3,6-triazonan-2-one (CID 170035651) is 6-acetyl-3-benzyl-1,3,6-triazonan-2-one.
What is the SMILES notation for 6-acetyl-3-benzyl-1,3,6-triazonan-2-one?
The canonical SMILES for 6-acetyl-3-benzyl-1,3,6-triazonan-2-one is CC(=O)N1CCCNC(=O)N(Cc2ccccc2)CC1.
What is the InChIKey of 6-acetyl-3-benzyl-1,3,6-triazonan-2-one?
The InChIKey is ORZOPRUUBIAUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-13(19)17-9-5-8-16-15(20)18(11-10-17)12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3,(H,16,20).
What are the key properties of 6-acetyl-3-benzyl-1,3,6-triazonan-2-one?
6-acetyl-3-benzyl-1,3,6-triazonan-2-one has a molecular weight of 275.35 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-benzyl-1,3,6-triazonan-2-one is sourced from PubChem (CID 170035651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).