1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone

C17H17N3O3 — CID 31565610

IUPAC1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H17N3O3/c21-17(13-1-2-15-16(11-13)23-12-22-15)20-9-7-19(8-10-20)14-3-5-18-6-4-14/h1-6,11H,7-10,12H2
InChIKeyHOTOIMGZRKICTH-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.77
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone

1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 31565610) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID31565610
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H17N3O3/c21-17(13-1-2-15-16(11-13)23-12-22-15)20-9-7-19(8-10-20)14-3-5-18-6-4-14/h1-6,11H,7-10,12H2
InChIKeyHOTOIMGZRKICTH-UHFFFAOYSA-N
XLogP1.77
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113079614
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126851136
1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
1,3-benzodioxol-5-yl-(4-pyrazolo[1,5-a]pyrimidin-7-ylpiperazin-1-yl)methanone
CID 134800634
1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816082
1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704069
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90512916

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 31565610) is 1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is HOTOIMGZRKICTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-17(13-1-2-15-16(11-13)23-12-22-15)20-9-7-19(8-10-20)14-3-5-18-6-4-14/h1-6,11H,7-10,12H2.
What are the key properties of 1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 311.34 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 31565610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).