2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide

C22H28N4O3 — CID 8622273

IUPAC2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN(C)CC(=O)N(CCC#N)Cc2ccco2)c(C)c1
InChIInChI=1S/C22H28N4O3/c1-16-11-17(2)22(18(3)12-16)24-20(27)14-25(4)15-21(28)26(9-6-8-23)13-19-7-5-10-29-19/h5,7,10-12H,6,9,13-15H2,1-4H3,(H,24,27)
InChIKeyRDWFXULHJPDGDP-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.02
Rot. Bonds9

About 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide

2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 8622273) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID8622273
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN(C)CC(=O)N(CCC#N)Cc2ccco2)c(C)c1
InChIInChI=1S/C22H28N4O3/c1-16-11-17(2)22(18(3)12-16)24-20(27)14-25(4)15-21(28)26(9-6-8-23)13-19-7-5-10-29-19/h5,7,10-12H,6,9,13-15H2,1-4H3,(H,24,27)
InChIKeyRDWFXULHJPDGDP-UHFFFAOYSA-N
XLogP3.02
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide (CID 8622273) is 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN(C)CC(=O)N(CCC#N)Cc2ccco2)c(C)c1.
What is the InChIKey of 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is RDWFXULHJPDGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-11-17(2)22(18(3)12-16)24-20(27)14-25(4)15-21(28)26(9-6-8-23)13-19-7-5-10-29-19/h5,7,10-12H,6,9,13-15H2,1-4H3,(H,24,27).
What are the key properties of 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 8622273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).