2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide

C19H27N3O5 — CID 108525881

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide
SMILESO=C(NCCCCCO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H27N3O5/c23-11-3-1-2-6-20-18(24)19(25)22-9-7-21(8-10-22)13-15-4-5-16-17(12-15)27-14-26-16/h4-5,12,23H,1-3,6-11,13-14H2,(H,20,24)
InChIKeyKJVKZWUPIPKKIT-UHFFFAOYSA-N
MW377.44 g/mol
LogP0.34
Rot. Bonds7

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide (PubChem CID 108525881) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide
PubChem CID108525881
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide
SMILESO=C(NCCCCCO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H27N3O5/c23-11-3-1-2-6-20-18(24)19(25)22-9-7-21(8-10-22)13-15-4-5-16-17(12-15)27-14-26-16/h4-5,12,23H,1-3,6-11,13-14H2,(H,20,24)
InChIKeyKJVKZWUPIPKKIT-UHFFFAOYSA-N
XLogP0.34
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide
CID 108522266
N-[[3-(aminomethyl)phenyl]methyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108519066
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 44902729
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 44902587
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
CID 44892087
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide
CID 44892089
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 44902790
2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide
CID 108529477
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902553
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-chloro-2-methylphenyl)-2-oxoacetamide
CID 108524161

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide (CID 108525881) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide is O=C(NCCCCCO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide?
The InChIKey is KJVKZWUPIPKKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c23-11-3-1-2-6-20-18(24)19(25)22-9-7-21(8-10-22)13-15-4-5-16-17(12-15)27-14-26-16/h4-5,12,23H,1-3,6-11,13-14H2,(H,20,24).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide has a molecular weight of 377.44 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide is sourced from PubChem (CID 108525881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).