[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate

C17H18N2O4 — CID 16524650

IUPAC[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(=O)Nc1c(C#N)oc2ccccc12
InChIInChI=1S/C17H18N2O4/c1-17(2,3)8-15(21)22-10-14(20)19-16-11-6-4-5-7-12(11)23-13(16)9-18/h4-7H,8,10H2,1-3H3,(H,19,20)
InChIKeyDUGCUWOAGCULGJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.22
Rot. Bonds4

About [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate

[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate (PubChem CID 16524650) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
PubChem CID16524650
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(=O)Nc1c(C#N)oc2ccccc12
InChIInChI=1S/C17H18N2O4/c1-17(2,3)8-15(21)22-10-14(20)19-16-11-6-4-5-7-12(11)23-13(16)9-18/h4-7H,8,10H2,1-3H3,(H,19,20)
InChIKeyDUGCUWOAGCULGJ-UHFFFAOYSA-N
XLogP3.22
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate with MolForge

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Related Compounds

[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate
CID 16576111
[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3990734
N-(2-cyano-1-benzofuran-3-yl)-2-(2-fluorophenoxy)acetamide
CID 7560760
N-(2-cyano-1-benzofuran-3-yl)-2-methylpropanamide
CID 176860593
[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 18225189
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 3,3-dimethylbutanoate
CID 7950761
N-tert-butyl-3-[(2-methoxyacetyl)amino]-1-benzofuran-2-carboxamide
CID 20925986
ethyl 3-[[2-(3-cyclopentylpropanoyloxy)acetyl]amino]-1-benzofuran-2-carboxylate
CID 5019604
ethyl 2-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzoate
CID 2348289
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9200040
[2-(2-cyanoanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982625
[2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739001

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate (CID 16524650) is [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCC(=O)Nc1c(C#N)oc2ccccc12.
What is the InChIKey of [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate?
The InChIKey is DUGCUWOAGCULGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-17(2,3)8-15(21)22-10-14(20)19-16-11-6-4-5-7-12(11)23-13(16)9-18/h4-7H,8,10H2,1-3H3,(H,19,20).
What are the key properties of [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate?
[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate has a molecular weight of 314.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 16524650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).