[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C20H25NO5 — CID 7270218

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)N[C@H]3CCCC[C@@H]3C)c(C)c2c1
InChIInChI=1S/C20H25NO5/c1-12-6-4-5-7-16(12)21-18(22)11-25-20(23)19-13(2)15-10-14(24-3)8-9-17(15)26-19/h8-10,12,16H,4-7,11H2,1-3H3,(H,21,22)/t12-,16-/m0/s1
InChIKeyOFZZWDGPEFUTNL-LRDDRELGSA-N
MW359.42 g/mol
LogP3.60
Rot. Bonds5

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7270218) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID7270218
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)N[C@H]3CCCC[C@@H]3C)c(C)c2c1
InChIInChI=1S/C20H25NO5/c1-12-6-4-5-7-16(12)21-18(22)11-25-20(23)19-13(2)15-10-14(24-3)8-9-17(15)26-19/h8-10,12,16H,4-7,11H2,1-3H3,(H,21,22)/t12-,16-/m0/s1
InChIKeyOFZZWDGPEFUTNL-LRDDRELGSA-N
XLogP3.60
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270217
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551070
[2-(4-acetamidoanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270392
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2431386
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186827
[2-oxo-2-(propylcarbamoylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186892
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 9204253
2-dibenzofuran-2-yloxy-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7916392
N-cyclohexyl-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2671520
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270253
N-(cyclohexylmethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2644358

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 7270218) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)N[C@H]3CCCC[C@@H]3C)c(C)c2c1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is OFZZWDGPEFUTNL-LRDDRELGSA-N. The full InChI is InChI=1S/C20H25NO5/c1-12-6-4-5-7-16(12)21-18(22)11-25-20(23)19-13(2)15-10-14(24-3)8-9-17(15)26-19/h8-10,12,16H,4-7,11H2,1-3H3,(H,21,22)/t12-,16-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7270218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).