N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide

C21H24N4O4 — CID 113163250

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
SMILESCC(=O)N(CC(=O)N1CCN(c2ccccn2)CC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N4O4/c1-16(26)25(13-17-5-6-18-19(12-17)29-15-28-18)14-21(27)24-10-8-23(9-11-24)20-4-2-3-7-22-20/h2-7,12H,8-11,13-15H2,1H3
InChIKeySZLZAQYWFQVSFW-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.51
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide (PubChem CID 113163250) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
PubChem CID113163250
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
SMILESCC(=O)N(CC(=O)N1CCN(c2ccccn2)CC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N4O4/c1-16(26)25(13-17-5-6-18-19(12-17)29-15-28-18)14-21(27)24-10-8-23(9-11-24)20-4-2-3-7-22-20/h2-7,12H,8-11,13-15H2,1H3
InChIKeySZLZAQYWFQVSFW-UHFFFAOYSA-N
XLogP1.51
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8924523
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113163244
N-benzyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 113161227
N-[(4-chlorophenyl)methyl]-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 113162741
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 38349515
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 110344471
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 55808906
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 113163231
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 3857692
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]propanamide
CID 42836548
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 46001881

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide (CID 113163250) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide is CC(=O)N(CC(=O)N1CCN(c2ccccn2)CC1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide?
The InChIKey is SZLZAQYWFQVSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-16(26)25(13-17-5-6-18-19(12-17)29-15-28-18)14-21(27)24-10-8-23(9-11-24)20-4-2-3-7-22-20/h2-7,12H,8-11,13-15H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide has a molecular weight of 396.45 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 113163250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).