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

C18H18N2O4 — CID 42889119

IUPACN'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCCc1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C18H18N2O4/c1-2-12-7-9-13(10-8-12)17(21)19-20-18(22)16-11-23-14-5-3-4-6-15(14)24-16/h3-10,16H,2,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyKMBYJMPBOJMNJP-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.85
Rot. Bonds3

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

N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 42889119) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID42889119
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCCc1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C18H18N2O4/c1-2-12-7-9-13(10-8-12)17(21)19-20-18(22)16-11-23-14-5-3-4-6-15(14)24-16/h3-10,16H,2,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyKMBYJMPBOJMNJP-UHFFFAOYSA-N
XLogP1.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.85
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'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
(3S)-N'-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2488522
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
(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
5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
CID 51968516
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
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] 4-(hydroxymethyl)benzoate
CID 8524803
(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
(3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51956709

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 42889119) is N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is CCc1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1.
What is the InChIKey of N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is KMBYJMPBOJMNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-2-12-7-9-13(10-8-12)17(21)19-20-18(22)16-11-23-14-5-3-4-6-15(14)24-16/h3-10,16H,2,11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 326.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 42889119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).