N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide

C17H17N3O5 — CID 7936972

IUPACN'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide
SMILESCCOc1ncccc1C(=O)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H17N3O5/c1-2-23-17-11(6-5-9-18-17)15(21)19-20-16(22)14-10-24-12-7-3-4-8-13(12)25-14/h3-9,14H,2,10H2,1H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyDDVBXLGUMGTJSU-AWEZNQCLSA-N
MW343.34 g/mol
LogP1.08
Rot. Bonds4

About N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide

N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide (PubChem CID 7936972) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide
PubChem CID7936972
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide
SMILESCCOc1ncccc1C(=O)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H17N3O5/c1-2-23-17-11(6-5-9-18-17)15(21)19-20-16(22)14-10-24-12-7-3-4-8-13(12)25-14/h3-9,14H,2,10H2,1H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyDDVBXLGUMGTJSU-AWEZNQCLSA-N
XLogP1.08
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.08
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'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide
CID 47845889
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
2,3-dihydro-1,4-benzodioxin-3-yl-(2-ethoxyphenyl)methanone
CID 65351114
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N'-(3-hydroxynaphthalene-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 43016628
(3R)-N'-(4-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940854
N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55929035
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N-[2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
CID 24684798
N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 56749217
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide?
The IUPAC name of N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide (CID 7936972) is N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide.
What is the SMILES notation for N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide?
The canonical SMILES for N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide is CCOc1ncccc1C(=O)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide?
The InChIKey is DDVBXLGUMGTJSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-2-23-17-11(6-5-9-18-17)15(21)19-20-16(22)14-10-24-12-7-3-4-8-13(12)25-14/h3-9,14H,2,10H2,1H3,(H,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide?
N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide has a molecular weight of 343.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide is sourced from PubChem (CID 7936972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).