ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate

C18H36N4O4 — CID 132559455

IUPACethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
SMILESCCOC(=O)CCN1CCNCCN(CCC(=O)OCC)CCNCC1
InChIInChI=1S/C18H36N4O4/c1-3-25-17(23)5-11-21-13-7-19-9-15-22(16-10-20-8-14-21)12-6-18(24)26-4-2/h19-20H,3-16H2,1-2H3
InChIKeyRWHSTOCTLYAWGE-UHFFFAOYSA-N
MW372.51 g/mol
LogP-0.31
Rot. Bonds8

About ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate

ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate (PubChem CID 132559455) has the molecular formula C18H36N4O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
PubChem CID132559455
Molecular FormulaC18H36N4O4
Molecular Weight372.51 g/mol
Exact Mass372.27
IUPAC Nameethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
SMILESCCOC(=O)CCN1CCNCCN(CCC(=O)OCC)CCNCC1
InChIInChI=1S/C18H36N4O4/c1-3-25-17(23)5-11-21-13-7-19-9-15-22(16-10-20-8-14-21)12-6-18(24)26-4-2/h19-20H,3-16H2,1-2H3
InChIKeyRWHSTOCTLYAWGE-UHFFFAOYSA-N
XLogP-0.31
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate with MolForge

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Related Compounds

ethyl 7-piperazin-1-ylheptanoate
CID 21477471
ethyl 3-(2-piperazin-1-ylethylamino)propanoate
CID 54544450
[2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate
CID 143370344
ethyl 3-[3-(3-ethoxy-3-oxopropyl)imidazolidin-1-yl]propanoate
CID 139659008
ethyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 43365504
ethyl 3-(4,4-dimethylpiperidin-1-yl)propanoate
CID 62922576
ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate
CID 174410956
butyl 9-piperazin-1-ylnonanoate
CID 155795088
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
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
ethyl 3-(2,2-dimethylpiperazin-1-yl)propanoate;dihydrochloride
CID 146243673
ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate?
The IUPAC name of ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate (CID 132559455) is ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate?
The canonical SMILES for ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate is CCOC(=O)CCN1CCNCCN(CCC(=O)OCC)CCNCC1.
What is the InChIKey of ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate?
The InChIKey is RWHSTOCTLYAWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O4/c1-3-25-17(23)5-11-21-13-7-19-9-15-22(16-10-20-8-14-21)12-6-18(24)26-4-2/h19-20H,3-16H2,1-2H3.
What are the key properties of ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate?
ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate has a molecular weight of 372.51 g/mol, XLogP of -0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate is sourced from PubChem (CID 132559455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).