(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C15H20N2O4 — CID 51968519

IUPAC(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCCC(CC)C(=O)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H20N2O4/c1-3-10(4-2)14(18)16-17-15(19)13-9-20-11-7-5-6-8-12(11)21-13/h5-8,10,13H,3-4,9H2,1-2H3,(H,16,18)(H,17,19)/t13-/m1/s1
InChIKeyASXDYDYCPHFGBJ-CYBMUJFWSA-N
MW292.33 g/mol
LogP1.41
Rot. Bonds4

About (3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 51968519) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID51968519
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCCC(CC)C(=O)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H20N2O4/c1-3-10(4-2)14(18)16-17-15(19)13-9-20-11-7-5-6-8-12(11)21-13/h5-8,10,13H,3-4,9H2,1-2H3,(H,16,18)(H,17,19)/t13-/m1/s1
InChIKeyASXDYDYCPHFGBJ-CYBMUJFWSA-N
XLogP1.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 7999028
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753844
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide
CID 96521481
(3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7761030
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
CID 82919719
(3R)-N'-(2-naphthalen-1-ylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2426915

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 51968519) is (3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is CCC(CC)C(=O)NNC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is ASXDYDYCPHFGBJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-10(4-2)14(18)16-17-15(19)13-9-20-11-7-5-6-8-12(11)21-13/h5-8,10,13H,3-4,9H2,1-2H3,(H,16,18)(H,17,19)/t13-/m1/s1.
What are the key properties of (3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 292.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 51968519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).