N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide

C26H35NO2 — CID 4538840

IUPACN-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
SMILESCc1cc2occ(CC(=O)NC(C)C34CC5CC(CC(C5)C3)C4)c2cc1C(C)C
InChIInChI=1S/C26H35NO2/c1-15(2)22-10-23-21(14-29-24(23)5-16(22)3)9-25(28)27-17(4)26-11-18-6-19(12-26)8-20(7-18)13-26/h5,10,14-15,17-20H,6-9,11-13H2,1-4H3,(H,27,28)
InChIKeyXMCFNSMKMVJTSB-UHFFFAOYSA-N
MW393.57 g/mol
LogP6.13
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide

N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide (PubChem CID 4538840) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
PubChem CID4538840
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
SMILESCc1cc2occ(CC(=O)NC(C)C34CC5CC(CC(C5)C3)C4)c2cc1C(C)C
InChIInChI=1S/C26H35NO2/c1-15(2)22-10-23-21(14-29-24(23)5-16(22)3)9-25(28)27-17(4)26-11-18-6-19(12-26)8-20(7-18)13-26/h5,10,14-15,17-20H,6-9,11-13H2,1-4H3,(H,27,28)
InChIKeyXMCFNSMKMVJTSB-UHFFFAOYSA-N
XLogP6.13
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 129376471
N-(2-hydroxyethyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 78783686
methyl 2-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]acetate
CID 18159169
N-(2,4-dioxoimidazolidin-1-yl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 32905444
N-(4-chlorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3952241
N-[(4-methoxyphenyl)methyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3330142
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-piperidin-3-ylacetamide
CID 119424316
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 55433162
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 2641068
N-[4-(carbamoylamino)phenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 33150978
N-(2,4-dimethylphenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3367131
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]acetamide
CID 95321206

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide (CID 4538840) is N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide is Cc1cc2occ(CC(=O)NC(C)C34CC5CC(CC(C5)C3)C4)c2cc1C(C)C.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide?
The InChIKey is XMCFNSMKMVJTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2/c1-15(2)22-10-23-21(14-29-24(23)5-16(22)3)9-25(28)27-17(4)26-11-18-6-19(12-26)8-20(7-18)13-26/h5,10,14-15,17-20H,6-9,11-13H2,1-4H3,(H,27,28).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide?
N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide has a molecular weight of 393.57 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 4538840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).