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

C24H29N3O8 — CID 59838663

IUPACN'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1cc(C(=O)N(NC(=O)c2ccc3c(c2C)OCCO3)C(C)(C)C)c([N+](=O)[O-])c(OC)c1C
InChIInChI=1S/C24H29N3O8/c1-13-15(8-9-17-20(13)35-11-10-34-17)22(28)25-26(24(3,4)5)23(29)16-12-18(32-6)14(2)21(33-7)19(16)27(30)31/h8-9,12H,10-11H2,1-7H3,(H,25,28)
InChIKeyVNPWWYVMNGOKQC-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.59
Rot. Bonds5

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

N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 59838663) has the molecular formula C24H29N3O8 and a molecular weight of 487.51 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID59838663
Molecular FormulaC24H29N3O8
Molecular Weight487.51 g/mol
Exact Mass487.20
IUPAC NameN'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1cc(C(=O)N(NC(=O)c2ccc3c(c2C)OCCO3)C(C)(C)C)c([N+](=O)[O-])c(OC)c1C
InChIInChI=1S/C24H29N3O8/c1-13-15(8-9-17-20(13)35-11-10-34-17)22(28)25-26(24(3,4)5)23(29)16-12-18(32-6)14(2)21(33-7)19(16)27(30)31/h8-9,12H,10-11H2,1-7H3,(H,25,28)
InChIKeyVNPWWYVMNGOKQC-UHFFFAOYSA-N
XLogP3.59
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrosobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 118650459
N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 122552951
N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 66764029
N'-(3,4,5-trimethoxy-2-nitrobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55454886
3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride
CID 22046727
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
CID 69296103
N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 66764222
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 55415375
N'-tert-butyl-3-methoxy-2-methyl-N'-[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide
CID 140707543
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 10320145
methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate
CID 55609543
N'-tert-butyl-2,3-dimethyl-N'-(2-nitrobenzoyl)benzohydrazide
CID 139683569

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 59838663) is N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is COc1cc(C(=O)N(NC(=O)c2ccc3c(c2C)OCCO3)C(C)(C)C)c([N+](=O)[O-])c(OC)c1C.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is VNPWWYVMNGOKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O8/c1-13-15(8-9-17-20(13)35-11-10-34-17)22(28)25-26(24(3,4)5)23(29)16-12-18(32-6)14(2)21(33-7)19(16)27(30)31/h8-9,12H,10-11H2,1-7H3,(H,25,28).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 487.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 59838663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).