N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide

C21H24N2O4 — CID 50940762

IUPACN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2cccc3c2OCO3)C(C)(C)C)c1
InChIInChI=1S/C21H24N2O4/c1-13-9-14(2)11-15(10-13)20(25)23(21(3,4)5)22-19(24)16-7-6-8-17-18(16)27-12-26-17/h6-11H,12H2,1-5H3,(H,22,24)
InChIKeyLNWOMPGTGUMBSU-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.62
Rot. Bonds2

About N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide (PubChem CID 50940762) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide
PubChem CID50940762
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2cccc3c2OCO3)C(C)(C)C)c1
InChIInChI=1S/C21H24N2O4/c1-13-9-14(2)11-15(10-13)20(25)23(21(3,4)5)22-19(24)16-7-6-8-17-18(16)27-12-26-17/h6-11H,12H2,1-5H3,(H,22,24)
InChIKeyLNWOMPGTGUMBSU-UHFFFAOYSA-N
XLogP3.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-N'-(2-chlorobenzoyl)-3,5-dimethylbenzohydrazide
CID 118974776
N'-tert-butyl-5-chloro-N'-(3,5-dimethylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide
CID 69294857
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide
CID 69298480
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 10320145
N'-tert-butyl-3,5-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 70428537
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 101222391
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
CID 69296103
2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid
CID 110834795
N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide
CID 134102618
(3R)-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-methyl-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 59016625
N'-tert-butyl-2-iodo-N'-(3-iodo-5-methylbenzoyl)-3-methoxybenzohydrazide
CID 118012187

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide (CID 50940762) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2cccc3c2OCO3)C(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide?
The InChIKey is LNWOMPGTGUMBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-9-14(2)11-15(10-13)20(25)23(21(3,4)5)22-19(24)16-7-6-8-17-18(16)27-12-26-17/h6-11H,12H2,1-5H3,(H,22,24).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide?
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide has a molecular weight of 368.43 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide is sourced from PubChem (CID 50940762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).