[2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate

C21H40N4O4 — CID 143370344

IUPAC[2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate
SMILESCCC(CC)(COC(=O)CCN1CCNCC1)COC(=O)CCN1CCNCC1
InChIInChI=1S/C21H40N4O4/c1-3-21(4-2,17-28-19(26)5-11-24-13-7-22-8-14-24)18-29-20(27)6-12-25-15-9-23-10-16-25/h22-23H,3-18H2,1-2H3
InChIKeyYMCFFCOCHYDIST-UHFFFAOYSA-N
MW412.58 g/mol
LogP0.47
Rot. Bonds12

About [2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate

[2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate (PubChem CID 143370344) has the molecular formula C21H40N4O4 and a molecular weight of 412.58 g/mol. Its IUPAC name is [2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate.

Molecular Properties

Compound Name[2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate
PubChem CID143370344
Molecular FormulaC21H40N4O4
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name[2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate
SMILESCCC(CC)(COC(=O)CCN1CCNCC1)COC(=O)CCN1CCNCC1
InChIInChI=1S/C21H40N4O4/c1-3-21(4-2,17-28-19(26)5-11-24-13-7-22-8-14-24)18-29-20(27)6-12-25-15-9-23-10-16-25/h22-23H,3-18H2,1-2H3
InChIKeyYMCFFCOCHYDIST-UHFFFAOYSA-N
XLogP0.47
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
CID 132559455
2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate
CID 173358010
ethyl 7-piperazin-1-ylheptanoate
CID 21477471
[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate
CID 102466071
ethyl 3-(2-piperazin-1-ylethylamino)propanoate
CID 54544450
butyl 9-piperazin-1-ylnonanoate
CID 155795088
methane;[2-oxo-2-[2-oxo-2-[2-[2-[2-[3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoyloxy]acetyl]oxyacetyl]oxyethoxy]ethoxy]ethyl] 3-[4-[3-oxo-3-(3-piperazin-1-ylpropanoyloxymethoxy)propyl]piperazin-1-yl]propanoate;vanadium
CID 159925094
2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate
CID 171574259
3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
CID 21338288
6-[3-[4-[3-oxo-3-[1-(3-piperazin-1-ylpropanoyloxy)propan-2-yloxy]propyl]piperazin-1-yl]propanoyloxy]hexyl 3-piperazin-1-ylpropanoate
CID 164829540
[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517
piperazin-1-ylmethyl propanoate
CID 151956933

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate?
The IUPAC name of [2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate (CID 143370344) is [2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate.
What is the SMILES notation for [2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate?
The canonical SMILES for [2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate is CCC(CC)(COC(=O)CCN1CCNCC1)COC(=O)CCN1CCNCC1.
What is the InChIKey of [2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate?
The InChIKey is YMCFFCOCHYDIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O4/c1-3-21(4-2,17-28-19(26)5-11-24-13-7-22-8-14-24)18-29-20(27)6-12-25-15-9-23-10-16-25/h22-23H,3-18H2,1-2H3.
What are the key properties of [2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate?
[2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate has a molecular weight of 412.58 g/mol, XLogP of 0.47, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate is sourced from PubChem (CID 143370344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).