1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium

C21H28N2O4+2 — CID 4755145

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1OC
InChIInChI=1S/C21H26N2O4/c1-24-19-5-3-4-17(21(19)25-2)14-23-10-8-22(9-11-23)13-16-6-7-18-20(12-16)27-15-26-18/h3-7,12H,8-11,13-15H2,1-2H3/p+2
InChIKeyNXYLYKALAWPQCP-UHFFFAOYSA-P
MW372.47 g/mol
LogP-0.08
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium

1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 4755145) has the molecular formula C21H28N2O4+2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID4755145
Molecular FormulaC21H28N2O4+2
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cccc(C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1OC
InChIInChI=1S/C21H26N2O4/c1-24-19-5-3-4-17(21(19)25-2)14-23-10-8-22(9-11-23)13-16-6-7-18-20(12-16)27-15-26-18/h3-7,12H,8-11,13-15H2,1-2H3/p+2
InChIKeyNXYLYKALAWPQCP-UHFFFAOYSA-P
XLogP-0.08
TPSA45.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6981648
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7405993
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 6941232
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanol
CID 2223714
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720
1-[(2S)-butan-2-yl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6948174
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]methanamine;hydrochloride
CID 47008068
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
CID 7445406
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethoxy-N-methylbenzamide
CID 110753656
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9444442

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium (CID 4755145) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium is COc1cccc(C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is NXYLYKALAWPQCP-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26N2O4/c1-24-19-5-3-4-17(21(19)25-2)14-23-10-8-22(9-11-23)13-16-6-7-18-20(12-16)27-15-26-18/h3-7,12H,8-11,13-15H2,1-2H3/p+2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 372.47 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4755145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).