ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate

C20H40N4O4 — CID 90455410

IUPACethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
SMILESCCOC(=O)CN1CCCNCCN(CC)CCCN(CC(=O)OCC)CC1
InChIInChI=1S/C20H40N4O4/c1-4-22-12-8-13-24(18-20(26)28-6-3)16-15-23(17-19(25)27-5-2)11-7-9-21-10-14-22/h21H,4-18H2,1-3H3
InChIKeyRYLJOCFAZGLZHF-UHFFFAOYSA-N
MW400.56 g/mol
LogP0.42
Rot. Bonds7

About ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate

ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate (PubChem CID 90455410) has the molecular formula C20H40N4O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
PubChem CID90455410
Molecular FormulaC20H40N4O4
Molecular Weight400.56 g/mol
Exact Mass400.30
IUPAC Nameethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
SMILESCCOC(=O)CN1CCCNCCN(CC)CCCN(CC(=O)OCC)CC1
InChIInChI=1S/C20H40N4O4/c1-4-22-12-8-13-24(18-20(26)28-6-3)16-15-23(17-19(25)27-5-2)11-7-9-21-10-14-22/h21H,4-18H2,1-3H3
InChIKeyRYLJOCFAZGLZHF-UHFFFAOYSA-N
XLogP0.42
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate 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 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
2-methoxyethyl 2-(1,4-diazepan-1-yl)acetate
CID 62823958
pentyl 2-(1,4-diazepan-1-yl)acetate
CID 62823071
ethyl 2-(azocan-1-yl)acetate
CID 25219274
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 23113355
ethyl 2-[methyl-(2-piperazin-1-ylacetyl)amino]acetate
CID 54969010
ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
CID 132559455
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
ethyl 2-[8,11-bis(2-amino-2-oxoethyl)-4-(2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 88955263
pyrrolidin-1-yl 2-piperazin-1-ylacetate
CID 69133633

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate (CID 90455410) is ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate is CCOC(=O)CN1CCCNCCN(CC)CCCN(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The InChIKey is RYLJOCFAZGLZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O4/c1-4-22-12-8-13-24(18-20(26)28-6-3)16-15-23(17-19(25)27-5-2)11-7-9-21-10-14-22/h21H,4-18H2,1-3H3.
What are the key properties of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate has a molecular weight of 400.56 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate is sourced from PubChem (CID 90455410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).