1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione

C14H27N3O2 — CID 20718225

IUPAC1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione
SMILESCNCCN1CCN(C(=O)CCCCC(C)=O)CC1
InChIInChI=1S/C14H27N3O2/c1-13(18)5-3-4-6-14(19)17-11-9-16(10-12-17)8-7-15-2/h15H,3-12H2,1-2H3
InChIKeyCPZMHCJPVOTIJF-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.50
Rot. Bonds8

About 1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione

1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione (PubChem CID 20718225) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione.

Molecular Properties

Compound Name1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione
PubChem CID20718225
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione
SMILESCNCCN1CCN(C(=O)CCCCC(C)=O)CC1
InChIInChI=1S/C14H27N3O2/c1-13(18)5-3-4-6-14(19)17-11-9-16(10-12-17)8-7-15-2/h15H,3-12H2,1-2H3
InChIKeyCPZMHCJPVOTIJF-UHFFFAOYSA-N
XLogP0.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione?
The IUPAC name of 1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione (CID 20718225) is 1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione.
What is the SMILES notation for 1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione?
The canonical SMILES for 1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione is CNCCN1CCN(C(=O)CCCCC(C)=O)CC1.
What is the InChIKey of 1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione?
The InChIKey is CPZMHCJPVOTIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-13(18)5-3-4-6-14(19)17-11-9-16(10-12-17)8-7-15-2/h15H,3-12H2,1-2H3.
What are the key properties of 1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione?
1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione has a molecular weight of 269.39 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(methylamino)ethyl]piperazin-1-yl]heptane-1,6-dione is sourced from PubChem (CID 20718225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).