2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide

C22H33N5O3+2 — CID 8559427

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc(C)n(CCCNC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C22H31N5O3/c1-17-12-18(2)27(24-17)7-3-6-23-22(28)15-26-10-8-25(9-11-26)14-19-4-5-20-21(13-19)30-16-29-20/h4-5,12-13H,3,6-11,14-16H2,1-2H3,(H,23,28)/p+2
InChIKeyFWRHVALQURHJJF-UHFFFAOYSA-P
MW415.54 g/mol
LogP-1.28
Rot. Bonds8

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide (PubChem CID 8559427) has the molecular formula C22H33N5O3+2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
PubChem CID8559427
Molecular FormulaC22H33N5O3+2
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc(C)n(CCCNC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C22H31N5O3/c1-17-12-18(2)27(24-17)7-3-6-23-22(28)15-26-10-8-25(9-11-26)14-19-4-5-20-21(13-19)30-16-29-20/h4-5,12-13H,3,6-11,14-16H2,1-2H3,(H,23,28)/p+2
InChIKeyFWRHVALQURHJJF-UHFFFAOYSA-P
XLogP-1.28
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8559428
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280255
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111280254
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8546633
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8531534
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8531553
1-(1,3-benzodioxol-4-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 71938098
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11929235
1-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N,4-dimethyl-2-oxopyridine-3-carboxamide
CID 172655358
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(3-hydroxyphenyl)acetamide
CID 115603539

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide (CID 8559427) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide is Cc1cc(C)n(CCCNC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The InChIKey is FWRHVALQURHJJF-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H31N5O3/c1-17-12-18(2)27(24-17)7-3-6-23-22(28)15-26-10-8-25(9-11-26)14-19-4-5-20-21(13-19)30-16-29-20/h4-5,12-13H,3,6-11,14-16H2,1-2H3,(H,23,28)/p+2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide has a molecular weight of 415.54 g/mol, XLogP of -1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 8559427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).