[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C22H20N2O5 — CID 7186940

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c(C)c2c1
InChIInChI=1S/C22H20N2O5/c1-15-18-13-17(27-2)9-10-19(18)29-21(15)22(26)28-14-20(25)24(12-6-11-23)16-7-4-3-5-8-16/h3-5,7-10,13H,6,12,14H2,1-2H3
InChIKeyHMHMGUJDLRFZGI-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.85
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7186940) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID7186940
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c(C)c2c1
InChIInChI=1S/C22H20N2O5/c1-15-18-13-17(27-2)9-10-19(18)29-21(15)22(26)28-14-20(25)24(12-6-11-23)16-7-4-3-5-8-16/h3-5,7-10,13H,6,12,14H2,1-2H3
InChIKeyHMHMGUJDLRFZGI-UHFFFAOYSA-N
XLogP3.85
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 7186940) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c(C)c2c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is HMHMGUJDLRFZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-15-18-13-17(27-2)9-10-19(18)29-21(15)22(26)28-14-20(25)24(12-6-11-23)16-7-4-3-5-8-16/h3-5,7-10,13H,6,12,14H2,1-2H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7186940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).