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

C26H53N7O3 — CID 91063668

IUPAC2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCNCCN(CC(=O)N(CC)CC)CCN(CC(=O)N(CC)CC)CC1
InChIInChI=1S/C26H53N7O3/c1-7-31(8-2)24(34)21-28-15-13-27-14-16-29(22-25(35)32(9-3)10-4)18-20-30(19-17-28)23-26(36)33(11-5)12-6/h27H,7-23H2,1-6H3
InChIKeyGVKKUWVGTOOHQM-UHFFFAOYSA-N
MW511.76 g/mol
LogP0.10
Rot. Bonds12

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

2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide (PubChem CID 91063668) has the molecular formula C26H53N7O3 and a molecular weight of 511.76 g/mol. Its IUPAC name is 2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide
PubChem CID91063668
Molecular FormulaC26H53N7O3
Molecular Weight511.76 g/mol
Exact Mass511.42
IUPAC Name2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCNCCN(CC(=O)N(CC)CC)CCN(CC(=O)N(CC)CC)CC1
InChIInChI=1S/C26H53N7O3/c1-7-31(8-2)24(34)21-28-15-13-27-14-16-29(22-25(35)32(9-3)10-4)18-20-30(19-17-28)23-26(36)33(11-5)12-6/h27H,7-23H2,1-6H3
InChIKeyGVKKUWVGTOOHQM-UHFFFAOYSA-N
XLogP0.10
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.76
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide with MolForge

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Related Compounds

Glycylglycylglycinamide
CID 6427033
Fibrins
CID 439199
N-Acetylglycinamide
CID 28326
Acetamide, N-(2-diethylaminoethyl)-
CID 44428
N,N'-Dipropyloxamide
CID 123335
N,N'-Diethyloxamide
CID 69210
N-acetylglycine-N-methylamide
CID 439506
Acetamide, N-(2-(diethylamino)ethyl)-2-(dimethylamino)-
CID 3086952
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]acetamide
CID 10313446
Oxamide, N-methyl-N'-[2-(4-piperazinyl)ethyl]-
CID 567248
Ammonium, oxalylbis(iminoethylene)bis(triethyl-, diiodide
CID 43887
Ammonium, oxalylbis(iminoethylene)bis(trimethyl-, diiodide
CID 43889

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide (CID 91063668) is 2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCNCCN(CC(=O)N(CC)CC)CCN(CC(=O)N(CC)CC)CC1.
What is the InChIKey of 2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide?
The InChIKey is GVKKUWVGTOOHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53N7O3/c1-7-31(8-2)24(34)21-28-15-13-27-14-16-29(22-25(35)32(9-3)10-4)18-20-30(19-17-28)23-26(36)33(11-5)12-6/h27H,7-23H2,1-6H3.
What are the key properties of 2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide?
2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide has a molecular weight of 511.76 g/mol, XLogP of 0.10, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 91063668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).