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

C22H31N5O3 — CID 8559428

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc(C)n(CCCNC(=O)CN2CCN(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)
InChIKeyFWRHVALQURHJJF-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.55
Rot. Bonds8

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide (PubChem CID 8559428) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
PubChem CID8559428
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc(C)n(CCCNC(=O)CN2CCN(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)
InChIKeyFWRHVALQURHJJF-UHFFFAOYSA-N
XLogP1.55
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8871885
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8559427
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9034996
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280255
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
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)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2571773
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392274
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8531521

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide (CID 8559428) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide is Cc1cc(C)n(CCCNC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The InChIKey is FWRHVALQURHJJF-UHFFFAOYSA-N. 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).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 8559428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).