N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C24H27N3O6 — CID 122552951

IUPACN-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1cc(C(=O)NN(C(=O)c2ccc3c(c2C)OCCO3)C(C)(C)C#N)cc(OC)c1C
InChIInChI=1S/C24H27N3O6/c1-14-17(7-8-18-21(14)33-10-9-32-18)23(29)27(24(3,4)13-25)26-22(28)16-11-19(30-5)15(2)20(12-16)31-6/h7-8,11-12H,9-10H2,1-6H3,(H,26,28)
InChIKeyLKSGKVHTBDBJSW-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.18
Rot. Bonds5

About N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 122552951) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID122552951
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC NameN-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCOc1cc(C(=O)NN(C(=O)c2ccc3c(c2C)OCCO3)C(C)(C)C#N)cc(OC)c1C
InChIInChI=1S/C24H27N3O6/c1-14-17(7-8-18-21(14)33-10-9-32-18)23(29)27(24(3,4)13-25)26-22(28)16-11-19(30-5)15(2)20(12-16)31-6/h7-8,11-12H,9-10H2,1-6H3,(H,26,28)
InChIKeyLKSGKVHTBDBJSW-UHFFFAOYSA-N
XLogP3.18
TPSA110.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-cyanopropyl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 66764222
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'-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'-(2-ethyl-3-methoxybenzoyl)-3,5-dimethoxy-4-methylbenzohydrazide
CID 69298525
N'-tert-butyl-N'-(3,5-dimethoxy-4-methyl-2-nitrobenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 59838663
N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 67959209
5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 70348847
N-(1,3-benzodioxol-5-yl)-3,5-dimethoxy-4-methylbenzamide
CID 2640874
N'-(3-bromobenzoyl)-N'-(2-cyanopropan-2-yl)-2-ethyl-3-methoxybenzohydrazide
CID 69296109
5-methoxy-N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9366364
N-(3,3-dimethylbutan-2-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56805258
N-(1-cyanocyclopentyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86913663

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 122552951) is N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is COc1cc(C(=O)NN(C(=O)c2ccc3c(c2C)OCCO3)C(C)(C)C#N)cc(OC)c1C.
What is the InChIKey of N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is LKSGKVHTBDBJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-14-17(7-8-18-21(14)33-10-9-32-18)23(29)27(24(3,4)13-25)26-22(28)16-11-19(30-5)15(2)20(12-16)31-6/h7-8,11-12H,9-10H2,1-6H3,(H,26,28).
What are the key properties of N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 453.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 122552951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).