N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide

C22H26N3O4+ — CID 9368368

IUPACN-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NCc1ccccc1
InChIInChI=1S/C22H25N3O4/c26-21(23-14-17-6-2-1-3-7-17)15-24-10-12-25(13-11-24)22(27)20-16-28-18-8-4-5-9-19(18)29-20/h1-9,20H,10-16H2,(H,23,26)/p+1/t20-/m0/s1
InChIKeyVIJFGKHNVZRYNH-FQEVSTJZSA-O
MW396.47 g/mol
LogP-0.13
Rot. Bonds5

About N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide

N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9368368) has the molecular formula C22H26N3O4+ and a molecular weight of 396.47 g/mol. Its IUPAC name is N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9368368
Molecular FormulaC22H26N3O4+
Molecular Weight396.47 g/mol
Exact Mass396.19
IUPAC NameN-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NCc1ccccc1
InChIInChI=1S/C22H25N3O4/c26-21(23-14-17-6-2-1-3-7-17)15-24-10-12-25(13-11-24)22(27)20-16-28-18-8-4-5-9-19(18)29-20/h1-9,20H,10-16H2,(H,23,26)/p+1/t20-/m0/s1
InChIKeyVIJFGKHNVZRYNH-FQEVSTJZSA-O
XLogP-0.13
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9368358
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 9367908
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 9104009
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9368541
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9368447
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone
CID 9451608
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 134109844
N-[(2R)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 31192815

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide (CID 9368368) is N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is VIJFGKHNVZRYNH-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H25N3O4/c26-21(23-14-17-6-2-1-3-7-17)15-24-10-12-25(13-11-24)22(27)20-16-28-18-8-4-5-9-19(18)29-20/h1-9,20H,10-16H2,(H,23,26)/p+1/t20-/m0/s1.
What are the key properties of N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide?
N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 396.47 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9368368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).