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

C27H36N2O6 — CID 66764029

IUPACN'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCCC(N(NC(=O)c1ccc2c(c1C)OCCO2)C(=O)c1cc(OC)c(C)c(OC)c1)C(C)(C)C
InChIInChI=1S/C27H36N2O6/c1-9-23(27(4,5)6)29(26(31)18-14-21(32-7)17(3)22(15-18)33-8)28-25(30)19-10-11-20-24(16(19)2)35-13-12-34-20/h10-11,14-15,23H,9,12-13H2,1-8H3,(H,28,30)
InChIKeyDIEAGUIOLCDNPK-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.70
Rot. Bonds6

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

N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 66764029) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID66764029
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC NameN'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCCC(N(NC(=O)c1ccc2c(c1C)OCCO2)C(=O)c1cc(OC)c(C)c(OC)c1)C(C)(C)C
InChIInChI=1S/C27H36N2O6/c1-9-23(27(4,5)6)29(26(31)18-14-21(32-7)17(3)22(15-18)33-8)28-25(30)19-10-11-20-24(16(19)2)35-13-12-34-20/h10-11,14-15,23H,9,12-13H2,1-8H3,(H,28,30)
InChIKeyDIEAGUIOLCDNPK-UHFFFAOYSA-N
XLogP4.70
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 66764029) is N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is CCC(N(NC(=O)c1ccc2c(c1C)OCCO2)C(=O)c1cc(OC)c(C)c(OC)c1)C(C)(C)C.
What is the InChIKey of N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is DIEAGUIOLCDNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-9-23(27(4,5)6)29(26(31)18-14-21(32-7)17(3)22(15-18)33-8)28-25(30)19-10-11-20-24(16(19)2)35-13-12-34-20/h10-11,14-15,23H,9,12-13H2,1-8H3,(H,28,30).
What are the key properties of N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 484.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 66764029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).