[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C18H21NO4 — CID 2653287

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NC2CCCCC2)oc2ccccc12
InChIInChI=1S/C18H21NO4/c1-12-14-9-5-6-10-15(14)23-17(12)18(21)22-11-16(20)19-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,19,20)
InChIKeyIKYNXEJPUUBDIA-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.35
Rot. Bonds4

About [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2653287) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID2653287
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NC2CCCCC2)oc2ccccc12
InChIInChI=1S/C18H21NO4/c1-12-14-9-5-6-10-15(14)23-17(12)18(21)22-11-16(20)19-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,19,20)
InChIKeyIKYNXEJPUUBDIA-UHFFFAOYSA-N
XLogP3.35
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclohexylmethylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2637047
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239213
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 42969499
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3914686
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653300
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8849070
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239225
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 47063757

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 2653287) is [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)NC2CCCCC2)oc2ccccc12.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IKYNXEJPUUBDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-14-9-5-6-10-15(14)23-17(12)18(21)22-11-16(20)19-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,19,20).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2653287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).