2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide

C20H41N7O3 — CID 58987160

IUPAC2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCNCCN(CC(=O)NCC)CCN(CC(=O)NCC)CC1
InChIInChI=1S/C20H41N7O3/c1-4-22-18(28)15-25-9-7-21-8-10-26(16-19(29)23-5-2)12-14-27(13-11-25)17-20(30)24-6-3/h21H,4-17H2,1-3H3,(H,22,28)(H,23,29)(H,24,30)
InChIKeyWQTFHWMDNBRHMZ-UHFFFAOYSA-N
MW427.59 g/mol
LogP-2.10
Rot. Bonds9

About 2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide

2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide (PubChem CID 58987160) has the molecular formula C20H41N7O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide
PubChem CID58987160
Molecular FormulaC20H41N7O3
Molecular Weight427.59 g/mol
Exact Mass427.33
IUPAC Name2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCNCCN(CC(=O)NCC)CCN(CC(=O)NCC)CC1
InChIInChI=1S/C20H41N7O3/c1-4-22-18(28)15-25-9-7-21-8-10-26(16-19(29)23-5-2)12-14-27(13-11-25)17-20(30)24-6-3/h21H,4-17H2,1-3H3,(H,22,28)(H,23,29)(H,24,30)
InChIKeyWQTFHWMDNBRHMZ-UHFFFAOYSA-N
XLogP-2.10
TPSA109.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 5-2.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide (CID 58987160) is 2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCNCCN(CC(=O)NCC)CCN(CC(=O)NCC)CC1.
What is the InChIKey of 2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide?
The InChIKey is WQTFHWMDNBRHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N7O3/c1-4-22-18(28)15-25-9-7-21-8-10-26(16-19(29)23-5-2)12-14-27(13-11-25)17-20(30)24-6-3/h21H,4-17H2,1-3H3,(H,22,28)(H,23,29)(H,24,30).
What are the key properties of 2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide?
2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide has a molecular weight of 427.59 g/mol, XLogP of -2.10, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-ethylacetamide is sourced from PubChem (CID 58987160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).