3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one

C24H27N7O3 — CID 51360315

IUPAC3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCC(c1nnnn1-c1ccc2c(c1)OCCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C24H27N7O3/c1-2-19(23-26-27-28-31(23)17-7-8-21-22(15-17)34-14-13-33-21)29-11-9-16(10-12-29)30-20-6-4-3-5-18(20)25-24(30)32/h3-8,15-16,19H,2,9-14H2,1H3,(H,25,32)
InChIKeyOHVJXLYAEQSLQP-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.86
Rot. Bonds5

About 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360315) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360315
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCC(c1nnnn1-c1ccc2c(c1)OCCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C24H27N7O3/c1-2-19(23-26-27-28-31(23)17-7-8-21-22(15-17)34-14-13-33-21)29-11-9-16(10-12-29)30-20-6-4-3-5-18(20)25-24(30)32/h3-8,15-16,19H,2,9-14H2,1H3,(H,25,32)
InChIKeyOHVJXLYAEQSLQP-UHFFFAOYSA-N
XLogP2.86
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360315) is 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCC(c1nnnn1-c1ccc2c(c1)OCCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is OHVJXLYAEQSLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-2-19(23-26-27-28-31(23)17-7-8-21-22(15-17)34-14-13-33-21)29-11-9-16(10-12-29)30-20-6-4-3-5-18(20)25-24(30)32/h3-8,15-16,19H,2,9-14H2,1H3,(H,25,32).
What are the key properties of 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 461.53 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).