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

C22H42N4O6 — CID 59227643

IUPACethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(CC(=O)OCC)CCN(CC(=O)OCC)CCCNCC1
InChIInChI=1S/C22H42N4O6/c1-4-30-20(27)17-24-12-8-13-26(19-22(29)32-6-3)16-15-25(18-21(28)31-5-2)11-7-9-23-10-14-24/h23H,4-19H2,1-3H3
InChIKeyAPGZKXGVFQQQGC-UHFFFAOYSA-N
MW458.60 g/mol
LogP-0.03
Rot. Bonds9

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

ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate (PubChem CID 59227643) has the molecular formula C22H42N4O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
PubChem CID59227643
Molecular FormulaC22H42N4O6
Molecular Weight458.60 g/mol
Exact Mass458.31
IUPAC Nameethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(CC(=O)OCC)CCN(CC(=O)OCC)CCCNCC1
InChIInChI=1S/C22H42N4O6/c1-4-30-20(27)17-24-12-8-13-26(19-22(29)32-6-3)16-15-25(18-21(28)31-5-2)11-7-9-23-10-14-24/h23H,4-19H2,1-3H3
InChIKeyAPGZKXGVFQQQGC-UHFFFAOYSA-N
XLogP-0.03
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(2-ethoxy-2-oxoethyl)-8-ethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 90455410
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-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The IUPAC name of ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate (CID 59227643) is ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The canonical SMILES for ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate is CCOC(=O)CN1CCCN(CC(=O)OCC)CCN(CC(=O)OCC)CCCNCC1.
What is the InChIKey of ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The InChIKey is APGZKXGVFQQQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O6/c1-4-30-20(27)17-24-12-8-13-26(19-22(29)32-6-3)16-15-25(18-21(28)31-5-2)11-7-9-23-10-14-24/h23H,4-19H2,1-3H3.
What are the key properties of ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate has a molecular weight of 458.60 g/mol, XLogP of -0.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate is sourced from PubChem (CID 59227643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).