2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide

C21H23N3O4 — CID 17441066

IUPAC2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
SMILESO=C(CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)NCc1ccccc1
InChIInChI=1S/C21H23N3O4/c25-20(22-13-16-4-2-1-3-5-16)14-23-8-10-24(11-9-23)21(26)17-6-7-18-19(12-17)28-15-27-18/h1-7,12H,8-11,13-15H2,(H,22,25)
InChIKeyUABJASQGSQCOBQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.49
Rot. Bonds5

About 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide (PubChem CID 17441066) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
PubChem CID17441066
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
SMILESO=C(CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)NCc1ccccc1
InChIInChI=1S/C21H23N3O4/c25-20(22-13-16-4-2-1-3-5-16)14-23-8-10-24(11-9-23)21(26)17-6-7-18-19(12-17)28-15-27-18/h1-7,12H,8-11,13-15H2,(H,22,25)
InChIKeyUABJASQGSQCOBQ-UHFFFAOYSA-N
XLogP1.49
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
N-benzyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18140436
4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819713
2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
CID 46060446
N-benzyl-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 110368764
N-benzyl-2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperazin-1-yl]acetamide
CID 16603881
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110397351
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide (CID 17441066) is 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide is O=C(CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)NCc1ccccc1.
What is the InChIKey of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide?
The InChIKey is UABJASQGSQCOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-20(22-13-16-4-2-1-3-5-16)14-23-8-10-24(11-9-23)21(26)17-6-7-18-19(12-17)28-15-27-18/h1-7,12H,8-11,13-15H2,(H,22,25).
What are the key properties of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide?
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide has a molecular weight of 381.43 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide is sourced from PubChem (CID 17441066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).