ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C20H38N4O6 — CID 10906130

IUPACethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCOC(=O)CN1CCNCCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C20H38N4O6/c1-4-28-18(25)15-22-9-7-21-8-10-23(16-19(26)29-5-2)12-14-24(13-11-22)17-20(27)30-6-3/h21H,4-17H2,1-3H3
InChIKeyBPEUICGMDOXPJJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP-0.82
Rot. Bonds9

About ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 10906130) has the molecular formula C20H38N4O6 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID10906130
Molecular FormulaC20H38N4O6
Molecular Weight430.55 g/mol
Exact Mass430.28
IUPAC Nameethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCOC(=O)CN1CCNCCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C20H38N4O6/c1-4-28-18(25)15-22-9-7-21-8-10-23(16-19(26)29-5-2)12-14-24(13-11-22)17-20(27)30-6-3/h21H,4-17H2,1-3H3
InChIKeyBPEUICGMDOXPJJ-UHFFFAOYSA-N
XLogP-0.82
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 5-0.82
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 10906130) is ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCOC(=O)CN1CCNCCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is BPEUICGMDOXPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O6/c1-4-28-18(25)15-22-9-7-21-8-10-23(16-19(26)29-5-2)12-14-24(13-11-22)17-20(27)30-6-3/h21H,4-17H2,1-3H3.
What are the key properties of ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 430.55 g/mol, XLogP of -0.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 10906130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).