ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate

C21H27NO4 — CID 55767868

IUPACethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2coc3c(C)c(C)ccc23)CCCCC1
InChIInChI=1S/C21H27NO4/c1-4-25-20(24)21(10-6-5-7-11-21)22-18(23)12-16-13-26-19-15(3)14(2)8-9-17(16)19/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,23)
InChIKeyDTOYAKUVWSIPMT-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.97
Rot. Bonds5

About ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate

ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 55767868) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate
PubChem CID55767868
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nameethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2coc3c(C)c(C)ccc23)CCCCC1
InChIInChI=1S/C21H27NO4/c1-4-25-20(24)21(10-6-5-7-11-21)22-18(23)12-16-13-26-19-15(3)14(2)8-9-17(16)19/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,23)
InChIKeyDTOYAKUVWSIPMT-UHFFFAOYSA-N
XLogP3.97
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119567157
2-[1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclobutyl]acetic acid
CID 119218085
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-propan-2-ylacetamide
CID 1285216
N-tert-butyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 8779926
N-(3-aminobutyl)-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 119497942
methyl (2R)-2-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]propanoate
CID 40918319
N-[2-(4-aminophenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119548906
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]acetamide
CID 120888254
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-(4-hydroxycyclohexyl)acetamide
CID 78767344
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 9403737
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617852
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 27511094

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate (CID 55767868) is ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)Cc2coc3c(C)c(C)ccc23)CCCCC1.
What is the InChIKey of ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is DTOYAKUVWSIPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-4-25-20(24)21(10-6-5-7-11-21)22-18(23)12-16-13-26-19-15(3)14(2)8-9-17(16)19/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,23).
What are the key properties of ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate?
ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 55767868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).