N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

C20H24N3O3+ — CID 6958469

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23N3O3/c24-20(21-16-6-7-18-19(14-16)26-13-12-25-18)15-22-8-10-23(11-9-22)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,21,24)/p+1
InChIKeyDYCJTEVCOZUNRH-UHFFFAOYSA-O
MW354.43 g/mol
LogP0.80
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (PubChem CID 6958469) has the molecular formula C20H24N3O3+ and a molecular weight of 354.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
PubChem CID6958469
Molecular FormulaC20H24N3O3+
Molecular Weight354.43 g/mol
Exact Mass354.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23N3O3/c24-20(21-16-6-7-18-19(14-16)26-13-12-25-18)15-22-8-10-23(11-9-22)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,21,24)/p+1
InChIKeyDYCJTEVCOZUNRH-UHFFFAOYSA-O
XLogP0.80
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 7243136
N-(1,3-benzodioxol-5-yl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2126105
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8023803
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161884
N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688681
N-(3-chloro-4-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2685105
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6974857
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8004778
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8725061
N-(4-fluorophenyl)-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 2697479
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 2483117
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2238896

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (CID 6958469) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is DYCJTEVCOZUNRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3/c24-20(21-16-6-7-18-19(14-16)26-13-12-25-18)15-22-8-10-23(11-9-22)17-4-2-1-3-5-17/h1-7,14H,8-13,15H2,(H,21,24)/p+1.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 354.43 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 6958469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).