2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C25H27N3O3 — CID 149217602

IUPAC2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(C[C@@H]1CCN(C2CC2)[C@@H](c2nc3ccccc3[nH]2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H27N3O3/c29-22(17-5-8-23-24(15-17)31-12-11-30-23)14-16-9-10-28(18-6-7-18)21(13-16)25-26-19-3-1-2-4-20(19)27-25/h1-5,8,15-16,18,21H,6-7,9-14H2,(H,26,27)/t16-,21-/m1/s1
InChIKeyXHUPLEWMMNGRDN-IIBYNOLFSA-N
MW417.51 g/mol
LogP4.52
Rot. Bonds5

About 2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 149217602) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID149217602
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESO=C(C[C@@H]1CCN(C2CC2)[C@@H](c2nc3ccccc3[nH]2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H27N3O3/c29-22(17-5-8-23-24(15-17)31-12-11-30-23)14-16-9-10-28(18-6-7-18)21(13-16)25-26-19-3-1-2-4-20(19)27-25/h1-5,8,15-16,18,21H,6-7,9-14H2,(H,26,27)/t16-,21-/m1/s1
InChIKeyXHUPLEWMMNGRDN-IIBYNOLFSA-N
XLogP4.52
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 51270082
N-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 67266369
(2S,4S)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylic acid
CID 68981094
tert-butyl (2R,4R)-2-(1H-benzimidazol-2-yl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 68725643
2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 40920952
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1429947
3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one
CID 17493370
N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3547940
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
[2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 126469939
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride
CID 87495629
N-[2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-6-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 76559603

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 149217602) is 2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is O=C(C[C@@H]1CCN(C2CC2)[C@@H](c2nc3ccccc3[nH]2)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is XHUPLEWMMNGRDN-IIBYNOLFSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-22(17-5-8-23-24(15-17)31-12-11-30-23)14-16-9-10-28(18-6-7-18)21(13-16)25-26-19-3-1-2-4-20(19)27-25/h1-5,8,15-16,18,21H,6-7,9-14H2,(H,26,27)/t16-,21-/m1/s1.
What are the key properties of 2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 417.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-cyclopropylpiperidin-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 149217602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).