1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone

C26H26N2O3 — CID 143935519

IUPAC1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN([C@@H](Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N2O3/c29-26(22-11-12-24-25(18-22)31-19-30-24)28-15-13-27(14-16-28)23(21-9-5-2-6-10-21)17-20-7-3-1-4-8-20/h1-12,18,23H,13-17,19H2/t23-/m0/s1
InChIKeyXERAXZMLDVLLMC-QHCPKHFHSA-N
MW414.51 g/mol
LogP4.16
Rot. Bonds5

About 1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone (PubChem CID 143935519) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone
PubChem CID143935519
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN([C@@H](Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N2O3/c29-26(22-11-12-24-25(18-22)31-19-30-24)28-15-13-27(14-16-28)23(21-9-5-2-6-10-21)17-20-7-3-1-4-8-20/h1-12,18,23H,13-17,19H2/t23-/m0/s1
InChIKeyXERAXZMLDVLLMC-QHCPKHFHSA-N
XLogP4.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819713
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride
CID 44655404
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108536588
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 36886354
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1,3-benzodioxol-5-yl-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]methanone
CID 129370589
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone (CID 143935519) is 1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN([C@@H](Cc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone?
The InChIKey is XERAXZMLDVLLMC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-26(22-11-12-24-25(18-22)31-19-30-24)28-15-13-27(14-16-28)23(21-9-5-2-6-10-21)17-20-7-3-1-4-8-20/h1-12,18,23H,13-17,19H2/t23-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone has a molecular weight of 414.51 g/mol, XLogP of 4.16, 5 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-[(1S)-1,2-diphenylethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 143935519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).