N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide

C22H25N3O4 — CID 11429359

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(CC(=O)c2ccccc2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O4/c26-19(18-4-2-1-3-5-18)14-24-8-10-25(11-9-24)15-22(27)23-13-17-6-7-20-21(12-17)29-16-28-20/h1-7,12H,8-11,13-16H2,(H,23,27)
InChIKeyJJPOIVOQRMWMNR-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.53
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide (PubChem CID 11429359) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
PubChem CID11429359
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(CC(=O)c2ccccc2)CC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O4/c26-19(18-4-2-1-3-5-18)14-24-8-10-25(11-9-24)15-22(27)23-13-17-6-7-20-21(12-17)29-16-28-20/h1-7,12H,8-11,13-16H2,(H,23,27)
InChIKeyJJPOIVOQRMWMNR-UHFFFAOYSA-N
XLogP1.53
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 1445053
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55600931
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanopiperidin-1-yl)acetamide
CID 171701277
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide;oxalic acid
CID 17413436
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;hydrochloride
CID 120761926

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide (CID 11429359) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide is O=C(CN1CCN(CC(=O)c2ccccc2)CC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide?
The InChIKey is JJPOIVOQRMWMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-19(18-4-2-1-3-5-18)14-24-8-10-25(11-9-24)15-22(27)23-13-17-6-7-20-21(12-17)29-16-28-20/h1-7,12H,8-11,13-16H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide has a molecular weight of 395.46 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide is sourced from PubChem (CID 11429359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).