4-(2,2-dimethylpiperazin-1-yl)azepan-2-one

C12H23N3O — CID 65462985

IUPAC4-(2,2-dimethylpiperazin-1-yl)azepan-2-one
SMILESCC1(C)CNCCN1C1CCCNC(=O)C1
InChIInChI=1S/C12H23N3O/c1-12(2)9-13-6-7-15(12)10-4-3-5-14-11(16)8-10/h10,13H,3-9H2,1-2H3,(H,14,16)
InChIKeyCXEQXNZDPJEOAL-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.34
Rot. Bonds1

About 4-(2,2-dimethylpiperazin-1-yl)azepan-2-one

4-(2,2-dimethylpiperazin-1-yl)azepan-2-one (PubChem CID 65462985) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-(2,2-dimethylpiperazin-1-yl)azepan-2-one.

Molecular Properties

Compound Name4-(2,2-dimethylpiperazin-1-yl)azepan-2-one
PubChem CID65462985
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name4-(2,2-dimethylpiperazin-1-yl)azepan-2-one
SMILESCC1(C)CNCCN1C1CCCNC(=O)C1
InChIInChI=1S/C12H23N3O/c1-12(2)9-13-6-7-15(12)10-4-3-5-14-11(16)8-10/h10,13H,3-9H2,1-2H3,(H,14,16)
InChIKeyCXEQXNZDPJEOAL-UHFFFAOYSA-N
XLogP0.34
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpiperazin-1-yl)azepan-2-one?
The IUPAC name of 4-(2,2-dimethylpiperazin-1-yl)azepan-2-one (CID 65462985) is 4-(2,2-dimethylpiperazin-1-yl)azepan-2-one.
What is the SMILES notation for 4-(2,2-dimethylpiperazin-1-yl)azepan-2-one?
The canonical SMILES for 4-(2,2-dimethylpiperazin-1-yl)azepan-2-one is CC1(C)CNCCN1C1CCCNC(=O)C1.
What is the InChIKey of 4-(2,2-dimethylpiperazin-1-yl)azepan-2-one?
The InChIKey is CXEQXNZDPJEOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-12(2)9-13-6-7-15(12)10-4-3-5-14-11(16)8-10/h10,13H,3-9H2,1-2H3,(H,14,16).
What are the key properties of 4-(2,2-dimethylpiperazin-1-yl)azepan-2-one?
4-(2,2-dimethylpiperazin-1-yl)azepan-2-one has a molecular weight of 225.34 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpiperazin-1-yl)azepan-2-one is sourced from PubChem (CID 65462985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).