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

C18H18N2O4 — CID 42888339

IUPACN'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1C
InChIInChI=1S/C18H18N2O4/c1-11-7-8-13(9-12(11)2)17(21)19-20-18(22)16-10-23-14-5-3-4-6-15(14)24-16/h3-9,16H,10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyYKZJUDSVABTZHH-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.90
Rot. Bonds2

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

N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 42888339) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID42888339
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1C
InChIInChI=1S/C18H18N2O4/c1-11-7-8-13(9-12(11)2)17(21)19-20-18(22)16-10-23-14-5-3-4-6-15(14)24-16/h3-9,16H,10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyYKZJUDSVABTZHH-UHFFFAOYSA-N
XLogP1.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.90
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'-(3-methoxy-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46671173
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708771
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332469
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N'-(4-amino-3-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24980654
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
CID 51968516
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2488522

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 42888339) is N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1C.
What is the InChIKey of N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is YKZJUDSVABTZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11-7-8-13(9-12(11)2)17(21)19-20-18(22)16-10-23-14-5-3-4-6-15(14)24-16/h3-9,16H,10H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 326.35 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 42888339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).