1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone

C19H20N2O3 — CID 803605

IUPAC1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N2O3/c22-19(16-6-7-17-18(12-16)24-14-23-17)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyFRUMFONMWVLIPE-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.37
Rot. Bonds3

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

1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone (PubChem CID 803605) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
PubChem CID803605
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N2O3/c22-19(16-6-7-17-18(12-16)24-14-23-17)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyFRUMFONMWVLIPE-UHFFFAOYSA-N
XLogP2.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23762555
(4-benzylpiperazin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9402325
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819713
(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 30898510
1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone
CID 50822593

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone (CID 803605) is 1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone?
The InChIKey is FRUMFONMWVLIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-19(16-6-7-17-18(12-16)24-14-23-17)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2.
What are the key properties of 1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone has a molecular weight of 324.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone is sourced from PubChem (CID 803605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).