N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C18H22N2O4 — CID 51275355

IUPACN'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(CC1CC2CCC1C2)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N2O4/c21-17(10-14-8-11-1-2-12(14)7-11)19-20-18(22)13-3-4-15-16(9-13)24-6-5-23-15/h3-4,9,11-12,14H,1-2,5-8,10H2,(H,19,21)(H,20,22)
InChIKeyZYZUOZGUXMZULW-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.05
Rot. Bonds3

About N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 51275355) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID51275355
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC NameN'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESO=C(CC1CC2CCC1C2)NNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N2O4/c21-17(10-14-8-11-1-2-12(14)7-11)19-20-18(22)13-3-4-15-16(9-13)24-6-5-23-15/h3-4,9,11-12,14H,1-2,5-8,10H2,(H,19,21)(H,20,22)
InChIKeyZYZUOZGUXMZULW-UHFFFAOYSA-N
XLogP2.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.05
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

N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 11940962
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 11932194
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-ethylbenzohydrazide
CID 11906552
N'-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]pyridine-4-carbohydrazide
CID 98605976
5-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-2-chlorobenzenesulfonamide
CID 11923508
3-[[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 11944467
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 46463544
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916621
N'-(2-methoxyacetyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 47129790
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 18557291
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 43004341

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 51275355) is N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(CC1CC2CCC1C2)NNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is ZYZUOZGUXMZULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-17(10-14-8-11-1-2-12(14)7-11)19-20-18(22)13-3-4-15-16(9-13)24-6-5-23-15/h3-4,9,11-12,14H,1-2,5-8,10H2,(H,19,21)(H,20,22).
What are the key properties of N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 330.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 51275355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).