[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

C20H21N3O4 — CID 7755818

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)N(CCC#N)CCC#N)c2cc1C
InChIInChI=1S/C20H21N3O4/c1-14-9-17-16(12-26-18(17)10-15(14)2)11-20(25)27-13-19(24)23(7-3-5-21)8-4-6-22/h9-10,12H,3-4,7-8,11,13H2,1-2H3
InChIKeyDQDOKSPFRWXMFM-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.79
Rot. Bonds8

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7755818) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7755818
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)N(CCC#N)CCC#N)c2cc1C
InChIInChI=1S/C20H21N3O4/c1-14-9-17-16(12-26-18(17)10-15(14)2)11-20(25)27-13-19(24)23(7-3-5-21)8-4-6-22/h9-10,12H,3-4,7-8,11,13H2,1-2H3
InChIKeyDQDOKSPFRWXMFM-UHFFFAOYSA-N
XLogP2.79
TPSA107.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 7755818) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)OCC(=O)N(CCC#N)CCC#N)c2cc1C.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is DQDOKSPFRWXMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14-9-17-16(12-26-18(17)10-15(14)2)11-20(25)27-13-19(24)23(7-3-5-21)8-4-6-22/h9-10,12H,3-4,7-8,11,13H2,1-2H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 367.41 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7755818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).