ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate

C16H32N2O2 — CID 65421872

IUPACethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate
SMILESCCOC(=O)CC(C)(CCC(C)C)N1CCN(C)CC1
InChIInChI=1S/C16H32N2O2/c1-6-20-15(19)13-16(4,8-7-14(2)3)18-11-9-17(5)10-12-18/h14H,6-13H2,1-5H3
InChIKeyVTOQGPYAMWBTEB-UHFFFAOYSA-N
MW284.44 g/mol
LogP2.38
Rot. Bonds7

About ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate

ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate (PubChem CID 65421872) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate.

Molecular Properties

Compound Nameethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate
PubChem CID65421872
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Nameethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate
SMILESCCOC(=O)CC(C)(CCC(C)C)N1CCN(C)CC1
InChIInChI=1S/C16H32N2O2/c1-6-20-15(19)13-16(4,8-7-14(2)3)18-11-9-17(5)10-12-18/h14H,6-13H2,1-5H3
InChIKeyVTOQGPYAMWBTEB-UHFFFAOYSA-N
XLogP2.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate?
The IUPAC name of ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate (CID 65421872) is ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate.
What is the SMILES notation for ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate?
The canonical SMILES for ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate is CCOC(=O)CC(C)(CCC(C)C)N1CCN(C)CC1.
What is the InChIKey of ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate?
The InChIKey is VTOQGPYAMWBTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-6-20-15(19)13-16(4,8-7-14(2)3)18-11-9-17(5)10-12-18/h14H,6-13H2,1-5H3.
What are the key properties of ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate?
ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate has a molecular weight of 284.44 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dimethyl-3-(4-methylpiperazin-1-yl)heptanoate is sourced from PubChem (CID 65421872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).