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

C21H31N3O4 — CID 113166513

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide
SMILESCC(=O)N(CCC(C)C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H31N3O4/c1-16(2)6-7-24(17(3)25)14-21(26)23-10-8-22(9-11-23)13-18-4-5-19-20(12-18)28-15-27-19/h4-5,12,16H,6-11,13-15H2,1-3H3
InChIKeyIKWUEQQEKAGZDF-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.95
Rot. Bonds7

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

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide (PubChem CID 113166513) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide
PubChem CID113166513
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide
SMILESCC(=O)N(CCC(C)C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H31N3O4/c1-16(2)6-7-24(17(3)25)14-21(26)23-10-8-22(9-11-23)13-18-4-5-19-20(12-18)28-15-27-19/h4-5,12,16H,6-11,13-15H2,1-3H3
InChIKeyIKWUEQQEKAGZDF-UHFFFAOYSA-N
XLogP1.95
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 78694659
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19293157
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110768964
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113163244
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(2-methylpropylamino)pyrazin-2-yl]methanone
CID 109272979
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide (CID 113166513) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide is CC(=O)N(CCC(C)C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide?
The InChIKey is IKWUEQQEKAGZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-16(2)6-7-24(17(3)25)14-21(26)23-10-8-22(9-11-23)13-18-4-5-19-20(12-18)28-15-27-19/h4-5,12,16H,6-11,13-15H2,1-3H3.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide has a molecular weight of 389.50 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 113166513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).