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

C24H28N2O5 — CID 10320145

IUPACN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)OC(C=O)CO3)C(C)(C)C)c1
InChIInChI=1S/C24H28N2O5/c1-14-9-15(2)11-17(10-14)23(29)26(24(4,5)6)25-22(28)19-7-8-20-21(16(19)3)31-18(12-27)13-30-20/h7-12,18H,13H2,1-6H3,(H,25,28)
InChIKeyKWFUMGGLWWDEDF-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.54
Rot. Bonds3

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

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 10320145) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID10320145
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)OC(C=O)CO3)C(C)(C)C)c1
InChIInChI=1S/C24H28N2O5/c1-14-9-15(2)11-17(10-14)23(29)26(24(4,5)6)25-22(28)19-7-8-20-21(16(19)3)31-18(12-27)13-30-20/h7-12,18H,13H2,1-6H3,(H,25,28)
InChIKeyKWFUMGGLWWDEDF-UHFFFAOYSA-N
XLogP3.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 10320145) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)OC(C=O)CO3)C(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is KWFUMGGLWWDEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-14-9-15(2)11-17(10-14)23(29)26(24(4,5)6)25-22(28)19-7-8-20-21(16(19)3)31-18(12-27)13-30-20/h7-12,18H,13H2,1-6H3,(H,25,28).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 424.50 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 10320145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).