2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide

C22H25NO2 — CID 11919788

IUPAC2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@@H](NC(=O)Cc2coc3ccc4ccccc4c23)CCC[C@@H]1C
InChIInChI=1S/C22H25NO2/c1-14-6-5-9-19(15(14)2)23-21(24)12-17-13-25-20-11-10-16-7-3-4-8-18(16)22(17)20/h3-4,7-8,10-11,13-15,19H,5-6,9,12H2,1-2H3,(H,23,24)/t14-,15+,19-/m0/s1
InChIKeyHEHVQXWGYKOFBY-KHYOSLBOSA-N
MW335.45 g/mol
LogP5.07
Rot. Bonds3

About 2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide

2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11919788) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11919788
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@@H](NC(=O)Cc2coc3ccc4ccccc4c23)CCC[C@@H]1C
InChIInChI=1S/C22H25NO2/c1-14-6-5-9-19(15(14)2)23-21(24)12-17-13-25-20-11-10-16-7-3-4-8-18(16)22(17)20/h3-4,7-8,10-11,13-15,19H,5-6,9,12H2,1-2H3,(H,23,24)/t14-,15+,19-/m0/s1
InChIKeyHEHVQXWGYKOFBY-KHYOSLBOSA-N
XLogP5.07
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

2-benzo[e][1]benzofuran-1-yl-N-[(3R)-2-oxopiperidin-3-yl]acetamide
CID 95272377
2-benzo[e][1]benzofuran-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7964651
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-naphthalen-1-yloxyacetamide
CID 11917810
2-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 115923821
2-benzo[e][1]benzofuran-1-yl-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 9480740
2-benzo[e][1]benzofuran-1-yl-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide
CID 8531335
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
N'-(2-benzo[e][1]benzofuran-1-ylacetyl)-2-methylbenzohydrazide
CID 4728287
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-quinolin-8-ylacetamide
CID 98701498
2-benzo[e][1]benzofuran-1-yl-N-(2-piperidin-1-ylethyl)acetamide
CID 4728264
N'-[2-(1-adamantyl)acetyl]-2-benzo[e][1]benzofuran-1-ylacetohydrazide
CID 5132781
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-thiophen-2-ylacetamide
CID 27235346

Frequently Asked Questions

What is the IUPAC name of 2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide (CID 11919788) is 2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide is C[C@H]1[C@@H](NC(=O)Cc2coc3ccc4ccccc4c23)CCC[C@@H]1C.
What is the InChIKey of 2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is HEHVQXWGYKOFBY-KHYOSLBOSA-N. The full InChI is InChI=1S/C22H25NO2/c1-14-6-5-9-19(15(14)2)23-21(24)12-17-13-25-20-11-10-16-7-3-4-8-18(16)22(17)20/h3-4,7-8,10-11,13-15,19H,5-6,9,12H2,1-2H3,(H,23,24)/t14-,15+,19-/m0/s1.
What are the key properties of 2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide?
2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 335.45 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[e][1]benzofuran-1-yl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11919788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).