[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone

C18H21N3O2 — CID 95326507

IUPAC[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
SMILESCc1nccn1[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3O2)C1
InChIInChI=1S/C18H21N3O2/c1-13-19-8-10-21(13)15-6-4-9-20(12-15)18(22)17-11-14-5-2-3-7-16(14)23-17/h2-3,5,7-8,10,15,17H,4,6,9,11-12H2,1H3/t15-,17+/m0/s1
InChIKeyBNMDQADVXVXSEW-DOTOQJQBSA-N
MW311.38 g/mol
LogP2.36
Rot. Bonds2

About [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone

[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95326507) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
PubChem CID95326507
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
SMILESCc1nccn1[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3O2)C1
InChIInChI=1S/C18H21N3O2/c1-13-19-8-10-21(13)15-6-4-9-20(12-15)18(22)17-11-14-5-2-3-7-16(14)23-17/h2-3,5,7-8,10,15,17H,4,6,9,11-12H2,1H3/t15-,17+/m0/s1
InChIKeyBNMDQADVXVXSEW-DOTOQJQBSA-N
XLogP2.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 95329353
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95341550
[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95336246
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 95978583
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 95978581
(4S)-1-cyclopentyl-4-[(3S)-3-(2-methylimidazol-1-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95336680
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 95334679
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734693
N-[[(3S)-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-3-yl]methyl]-2-methylpropanamide
CID 95280258
1-(2,3-dihydro-1-benzofuran-2-carbonyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041903
[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-[(2R)-1-methylsulfonylpyrrolidin-2-yl]methanone
CID 95606419

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone (CID 95326507) is [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone is Cc1nccn1[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3O2)C1.
What is the InChIKey of [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is BNMDQADVXVXSEW-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-19-8-10-21(13)15-6-4-9-20(12-15)18(22)17-11-14-5-2-3-7-16(14)23-17/h2-3,5,7-8,10,15,17H,4,6,9,11-12H2,1H3/t15-,17+/m0/s1.
What are the key properties of [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone?
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 311.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95326507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).