N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride

C22H28ClN3O3 — CID 120757864

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride
SMILESCCc1ccc(C2CNCCN2CC(=O)Nc2ccc3c(c2)OCCO3)cc1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-2-16-3-5-17(6-4-16)19-14-23-9-10-25(19)15-22(26)24-18-7-8-20-21(13-18)28-12-11-27-20;/h3-8,13,19,23H,2,9-12,14-15H2,1H3,(H,24,26);1H
InChIKeyWIWBOLKOHDXKDM-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.03
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride (PubChem CID 120757864) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride
PubChem CID120757864
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride
SMILESCCc1ccc(C2CNCCN2CC(=O)Nc2ccc3c(c2)OCCO3)cc1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-2-16-3-5-17(6-4-16)19-14-23-9-10-25(19)15-22(26)24-18-7-8-20-21(13-18)28-12-11-27-20;/h3-8,13,19,23H,2,9-12,14-15H2,1H3,(H,24,26);1H
InChIKeyWIWBOLKOHDXKDM-UHFFFAOYSA-N
XLogP3.03
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120758000
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754464
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-[2-(4-ethylphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120740396
2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
CID 120758156
2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide;hydrochloride
CID 120758014
N-(2-cyclopentylpyrazol-3-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 120757938
N-(4-ethylphenyl)-2-[2-(2-methoxyphenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120753308
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
3-[2-(4-ethylphenyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 120757841
2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide;hydrochloride
CID 120758174
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9445401
N-(3-ethylphenyl)-2-(2-methylpiperazin-1-yl)acetamide;hydrochloride
CID 119916597

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride (CID 120757864) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride is CCc1ccc(C2CNCCN2CC(=O)Nc2ccc3c(c2)OCCO3)cc1.Cl.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride?
The InChIKey is WIWBOLKOHDXKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-2-16-3-5-17(6-4-16)19-14-23-9-10-25(19)15-22(26)24-18-7-8-20-21(13-18)28-12-11-27-20;/h3-8,13,19,23H,2,9-12,14-15H2,1H3,(H,24,26);1H.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-ethylphenyl)piperazin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 120757864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).