ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate

C16H29N3O3 — CID 58135803

IUPACethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C16H29N3O3/c1-3-22-16(21)5-4-15(20)19-12-10-18(11-13-19)14-6-8-17(2)9-7-14/h14H,3-13H2,1-2H3
InChIKeyXJXFTHQDVRIWNG-UHFFFAOYSA-N
MW311.43 g/mol
LogP0.57
Rot. Bonds5

About ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 58135803) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate
PubChem CID58135803
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nameethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C16H29N3O3/c1-3-22-16(21)5-4-15(20)19-12-10-18(11-13-19)14-6-8-17(2)9-7-14/h14H,3-13H2,1-2H3
InChIKeyXJXFTHQDVRIWNG-UHFFFAOYSA-N
XLogP0.57
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate 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 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate (CID 58135803) is ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is XJXFTHQDVRIWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-3-22-16(21)5-4-15(20)19-12-10-18(11-13-19)14-6-8-17(2)9-7-14/h14H,3-13H2,1-2H3.
What are the key properties of ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 311.43 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 58135803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).