N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide

C21H21N3O2 — CID 2223365

IUPACN-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1cc(C)c2c(CC(=O)N(CCC#N)Cc3cccnc3)coc2c1
InChIInChI=1S/C21H21N3O2/c1-15-9-16(2)21-18(14-26-19(21)10-15)11-20(25)24(8-4-6-22)13-17-5-3-7-23-12-17/h3,5,7,9-10,12,14H,4,8,11,13H2,1-2H3
InChIKeyVYIXTFGWKXZVJE-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.93
Rot. Bonds6

About N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide

N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 2223365) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID2223365
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1cc(C)c2c(CC(=O)N(CCC#N)Cc3cccnc3)coc2c1
InChIInChI=1S/C21H21N3O2/c1-15-9-16(2)21-18(14-26-19(21)10-15)11-20(25)24(8-4-6-22)13-17-5-3-7-23-12-17/h3,5,7,9-10,12,14H,4,8,11,13H2,1-2H3
InChIKeyVYIXTFGWKXZVJE-UHFFFAOYSA-N
XLogP3.93
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 2223365) is N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide is Cc1cc(C)c2c(CC(=O)N(CCC#N)Cc3cccnc3)coc2c1.
What is the InChIKey of N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is VYIXTFGWKXZVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-9-16(2)21-18(14-26-19(21)10-15)11-20(25)24(8-4-6-22)13-17-5-3-7-23-12-17/h3,5,7,9-10,12,14H,4,8,11,13H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide?
N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 347.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 2223365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).