1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone

C22H23N3O3 — CID 13046905

IUPAC1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone
SMILESCc1nc2ccccc2n1C1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H23N3O3/c1-15-23-18-4-2-3-5-19(18)25(15)17-8-10-24(11-9-17)13-20(26)16-6-7-21-22(12-16)28-14-27-21/h2-7,12,17H,8-11,13-14H2,1H3
InChIKeyXVRNBCPPJHANHW-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.59
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 13046905) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone
PubChem CID13046905
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone
SMILESCc1nc2ccccc2n1C1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H23N3O3/c1-15-23-18-4-2-3-5-19(18)25(15)17-8-10-24(11-9-17)13-20(26)16-6-7-21-22(12-16)28-14-27-21/h2-7,12,17H,8-11,13-14H2,1H3
InChIKeyXVRNBCPPJHANHW-UHFFFAOYSA-N
XLogP3.59
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone (CID 13046905) is 1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone is Cc1nc2ccccc2n1C1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is XVRNBCPPJHANHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-23-18-4-2-3-5-19(18)25(15)17-8-10-24(11-9-17)13-20(26)16-6-7-21-22(12-16)28-14-27-21/h2-7,12,17H,8-11,13-14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 377.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 13046905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).