N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C22H26N2O4 — CID 101222391

IUPACN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)OCCO3)C(C)(C)C)c1
InChIInChI=1S/C22H26N2O4/c1-14-10-15(2)12-17(11-14)21(26)24(22(3,4)5)23-20(25)16-6-7-18-19(13-16)28-9-8-27-18/h6-7,10-13H,8-9H2,1-5H3,(H,23,25)
InChIKeyUDYJUBWYZMTTCZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.66
Rot. Bonds2

About N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 101222391) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID101222391
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)OCCO3)C(C)(C)C)c1
InChIInChI=1S/C22H26N2O4/c1-14-10-15(2)12-17(11-14)21(26)24(22(3,4)5)23-20(25)16-6-7-18-19(13-16)28-9-8-27-18/h6-7,10-13H,8-9H2,1-5H3,(H,23,25)
InChIKeyUDYJUBWYZMTTCZ-UHFFFAOYSA-N
XLogP3.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
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'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide
CID 145046599
[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid
CID 131746766
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide
CID 50940762
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
N'-tert-butyl-5-chloro-N'-(3,5-dimethylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide
CID 69294857
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 11782753
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide
CID 69298480
N-tert-butyl-N'-(2-chlorobenzoyl)-3,5-dimethylbenzohydrazide
CID 118974776
N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27233135
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 10320145
N'-tert-butyl-N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 23164401

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 101222391) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)OCCO3)C(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is UDYJUBWYZMTTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14-10-15(2)12-17(11-14)21(26)24(22(3,4)5)23-20(25)16-6-7-18-19(13-16)28-9-8-27-18/h6-7,10-13H,8-9H2,1-5H3,(H,23,25).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 382.46 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 101222391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).