2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone

C21H25N3O2 — CID 90493236

IUPAC2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1ccc2c(CC(=O)N3CCC(Cn4ccnc4)CC3)coc2c1C
InChIInChI=1S/C21H25N3O2/c1-15-3-4-19-18(13-26-21(19)16(15)2)11-20(25)24-8-5-17(6-9-24)12-23-10-7-22-14-23/h3-4,7,10,13-14,17H,5-6,8-9,11-12H2,1-2H3
InChIKeyWUNOOCIVPZKGJS-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.73
Rot. Bonds4

About 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone

2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 90493236) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID90493236
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1ccc2c(CC(=O)N3CCC(Cn4ccnc4)CC3)coc2c1C
InChIInChI=1S/C21H25N3O2/c1-15-3-4-19-18(13-26-21(19)16(15)2)11-20(25)24-8-5-17(6-9-24)12-23-10-7-22-14-23/h3-4,7,10,13-14,17H,5-6,8-9,11-12H2,1-2H3
InChIKeyWUNOOCIVPZKGJS-UHFFFAOYSA-N
XLogP3.73
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone (CID 90493236) is 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone is Cc1ccc2c(CC(=O)N3CCC(Cn4ccnc4)CC3)coc2c1C.
What is the InChIKey of 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is WUNOOCIVPZKGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-3-4-19-18(13-26-21(19)16(15)2)11-20(25)24-8-5-17(6-9-24)12-23-10-7-22-14-23/h3-4,7,10,13-14,17H,5-6,8-9,11-12H2,1-2H3.
What are the key properties of 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone?
2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 351.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethyl-1-benzofuran-3-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 90493236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).