3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one

C14H28N4O — CID 63343636

IUPAC3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one
SMILESCC(C)(CN)N1CCN(C2CCCCNC2=O)CC1
InChIInChI=1S/C14H28N4O/c1-14(2,11-15)18-9-7-17(8-10-18)12-5-3-4-6-16-13(12)19/h12H,3-11,15H2,1-2H3,(H,16,19)
InChIKeyJVZIWYDIFBVSCU-UHFFFAOYSA-N
MW268.40 g/mol
LogP0.01
Rot. Bonds3

About 3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one

3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one (PubChem CID 63343636) has the molecular formula C14H28N4O and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one
PubChem CID63343636
Molecular FormulaC14H28N4O
Molecular Weight268.40 g/mol
Exact Mass268.23
IUPAC Name3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one
SMILESCC(C)(CN)N1CCN(C2CCCCNC2=O)CC1
InChIInChI=1S/C14H28N4O/c1-14(2,11-15)18-9-7-17(8-10-18)12-5-3-4-6-16-13(12)19/h12H,3-11,15H2,1-2H3,(H,16,19)
InChIKeyJVZIWYDIFBVSCU-UHFFFAOYSA-N
XLogP0.01
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one (CID 63343636) is 3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one is CC(C)(CN)N1CCN(C2CCCCNC2=O)CC1.
What is the InChIKey of 3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one?
The InChIKey is JVZIWYDIFBVSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O/c1-14(2,11-15)18-9-7-17(8-10-18)12-5-3-4-6-16-13(12)19/h12H,3-11,15H2,1-2H3,(H,16,19).
What are the key properties of 3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one?
3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one has a molecular weight of 268.40 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]azepan-2-one is sourced from PubChem (CID 63343636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).