N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide

C17H22N4O5 — CID 8710993

IUPACN'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
SMILESCC(=O)NNC(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C17H22N4O5/c1-12(22)18-19-16(23)10-20-6-8-21(9-7-20)17(24)15-11-25-13-4-2-3-5-14(13)26-15/h2-5,15H,6-11H2,1H3,(H,18,22)(H,19,23)/t15-/m0/s1
InChIKeyMZSILLJYWOZOPM-HNNXBMFYSA-N
MW362.39 g/mol
LogP-0.86
Rot. Bonds3

About N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide

N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide (PubChem CID 8710993) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide.

Molecular Properties

Compound NameN'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
PubChem CID8710993
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC NameN'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
SMILESCC(=O)NNC(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C17H22N4O5/c1-12(22)18-19-16(23)10-20-6-8-21(9-7-20)17(24)15-11-25-13-4-2-3-5-14(13)26-15/h2-5,15H,6-11H2,1H3,(H,18,22)(H,19,23)/t15-/m0/s1
InChIKeyMZSILLJYWOZOPM-HNNXBMFYSA-N
XLogP-0.86
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 43012142
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 47006358
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 18088367
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9367930
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 47006356
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9367838
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 9368491
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9368447
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 9368272
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9368332
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9368541
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide?
The IUPAC name of N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide (CID 8710993) is N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide.
What is the SMILES notation for N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide?
The canonical SMILES for N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide is CC(=O)NNC(=O)CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide?
The InChIKey is MZSILLJYWOZOPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-12(22)18-19-16(23)10-20-6-8-21(9-7-20)17(24)15-11-25-13-4-2-3-5-14(13)26-15/h2-5,15H,6-11H2,1H3,(H,18,22)(H,19,23)/t15-/m0/s1.
What are the key properties of N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide?
N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide has a molecular weight of 362.39 g/mol, XLogP of -0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide is sourced from PubChem (CID 8710993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).