N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C27H36N2O4 — CID 67959209

IUPACN'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCCCC(N(NC(=O)c1cc(C)cc(C)c1)C(=O)c1ccc2c(c1C)OCCO2)C(C)(C)C
InChIInChI=1S/C27H36N2O4/c1-8-9-23(27(5,6)7)29(28-25(30)20-15-17(2)14-18(3)16-20)26(31)21-10-11-22-24(19(21)4)33-13-12-32-22/h10-11,14-16,23H,8-9,12-13H2,1-7H3,(H,28,30)
InChIKeyBVNCJJKQFPJZHH-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.39
Rot. Bonds5

About N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 67959209) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID67959209
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC NameN'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCCCC(N(NC(=O)c1cc(C)cc(C)c1)C(=O)c1ccc2c(c1C)OCCO2)C(C)(C)C
InChIInChI=1S/C27H36N2O4/c1-8-9-23(27(5,6)7)29(28-25(30)20-15-17(2)14-18(3)16-20)26(31)21-10-11-22-24(19(21)4)33-13-12-32-22/h10-11,14-16,23H,8-9,12-13H2,1-7H3,(H,28,30)
InChIKeyBVNCJJKQFPJZHH-UHFFFAOYSA-N
XLogP5.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.39
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'-(3,5-dimethylbenzoyl)-N-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-6-methyl-3,4-dihydro-2,5,1-benzodioxaborepine-7-carbohydrazide
CID 90408895
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'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylpentan-3-yl)-3-methoxy-2-methylbenzohydrazide
CID 174925580
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]naphthalene-1-carbohydrazide
CID 25143499
2,6-dichloro-N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)benzohydrazide
CID 67495537
N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide
CID 25143229
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide
CID 74395745
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66558029
3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid
CID 90442184
N-(2-cyanopropan-2-yl)-N'-(3,5-dimethoxy-4-methylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 122552951
N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide
CID 25141514
[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 161293548

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 67959209) is N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is CCCC(N(NC(=O)c1cc(C)cc(C)c1)C(=O)c1ccc2c(c1C)OCCO2)C(C)(C)C.
What is the InChIKey of N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is BVNCJJKQFPJZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-8-9-23(27(5,6)7)29(28-25(30)20-15-17(2)14-18(3)16-20)26(31)21-10-11-22-24(19(21)4)33-13-12-32-22/h10-11,14-16,23H,8-9,12-13H2,1-7H3,(H,28,30).
What are the key properties of N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 452.60 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylhexan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 67959209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).