2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C24H32N4O3+2 — CID 9346761

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H30N4O3/c29-24(28-14-12-27(13-15-28)21-4-2-1-3-5-21)18-26-10-8-25(9-11-26)17-20-6-7-22-23(16-20)31-19-30-22/h1-7,16H,8-15,17-19H2/p+2
InChIKeyNXMPSPJCRMMBFN-UHFFFAOYSA-P
MW424.55 g/mol
LogP-0.95
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 9346761) has the molecular formula C24H32N4O3+2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID9346761
Molecular FormulaC24H32N4O3+2
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H30N4O3/c29-24(28-14-12-27(13-15-28)21-4-2-1-3-5-21)18-26-10-8-25(9-11-26)17-20-6-7-22-23(16-20)31-19-30-22/h1-7,16H,8-15,17-19H2/p+2
InChIKeyNXMPSPJCRMMBFN-UHFFFAOYSA-P
XLogP-0.95
TPSA50.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone
CID 8754184
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7123197
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7354380
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113163244
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
CID 2530849
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111843589
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone
CID 7372799
3-(1,3-benzodioxol-5-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 43066995
1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one
CID 9171334

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 9346761) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is NXMPSPJCRMMBFN-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H30N4O3/c29-24(28-14-12-27(13-15-28)21-4-2-1-3-5-21)18-26-10-8-25(9-11-26)17-20-6-7-22-23(16-20)31-19-30-22/h1-7,16H,8-15,17-19H2/p+2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 424.55 g/mol, XLogP of -0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9346761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).