3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one

C13H19N3O — CID 134406393

IUPAC3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one
SMILESCC1=CCC=C(N2CCNC(C)(C)C2=O)C=N1
InChIInChI=1S/C13H19N3O/c1-10-5-4-6-11(9-14-10)16-8-7-15-13(2,3)12(16)17/h5-6,9,15H,4,7-8H2,1-3H3
InChIKeyHBIZVGRDLBFYLD-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.46
Rot. Bonds1

About 3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one

3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one (PubChem CID 134406393) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one
PubChem CID134406393
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one
SMILESCC1=CCC=C(N2CCNC(C)(C)C2=O)C=N1
InChIInChI=1S/C13H19N3O/c1-10-5-4-6-11(9-14-10)16-8-7-15-13(2,3)12(16)17/h5-6,9,15H,4,7-8H2,1-3H3
InChIKeyHBIZVGRDLBFYLD-UHFFFAOYSA-N
XLogP1.46
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one (CID 134406393) is 3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one is CC1=CCC=C(N2CCNC(C)(C)C2=O)C=N1.
What is the InChIKey of 3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one?
The InChIKey is HBIZVGRDLBFYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-5-4-6-11(9-14-10)16-8-7-15-13(2,3)12(16)17/h5-6,9,15H,4,7-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one?
3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyl-4H-azepin-6-yl)piperazin-2-one is sourced from PubChem (CID 134406393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).