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

C19H28N4O4 — CID 2697732

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)21-18(25)20-17(24)12-23-8-6-22(7-9-23)11-14-4-5-15-16(10-14)27-13-26-15/h4-5,10H,6-9,11-13H2,1-3H3,(H2,20,21,24,25)
InChIKeyLFRUEWNBMMBPCS-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.16
Rot. Bonds4

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

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide (PubChem CID 2697732) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide
PubChem CID2697732
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)21-18(25)20-17(24)12-23-8-6-22(7-9-23)11-14-4-5-15-16(10-14)27-13-26-15/h4-5,10H,6-9,11-13H2,1-3H3,(H2,20,21,24,25)
InChIKeyLFRUEWNBMMBPCS-UHFFFAOYSA-N
XLogP1.16
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9126852
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2571773
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 30624862
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
CID 2161120
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
N-(tert-butylcarbamoyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618046
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-(tert-butylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide (CID 2697732) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide is CC(C)(C)NC(=O)NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide?
The InChIKey is LFRUEWNBMMBPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-19(2,3)21-18(25)20-17(24)12-23-8-6-22(7-9-23)11-14-4-5-15-16(10-14)27-13-26-15/h4-5,10H,6-9,11-13H2,1-3H3,(H2,20,21,24,25).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide has a molecular weight of 376.46 g/mol, XLogP of 1.16, 4 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-(tert-butylcarbamoyl)acetamide is sourced from PubChem (CID 2697732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).