N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide

C21H25N3O5 — CID 69296103

IUPACN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
SMILESCOc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5/c1-13-10-14(2)12-15(11-13)20(26)23(21(3,4)5)22-19(25)16-8-7-9-17(29-6)18(16)24(27)28/h7-12H,1-6H3,(H,22,25)
InChIKeyWOJYFMHGPFOROM-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.81
Rot. Bonds4

About N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide (PubChem CID 69296103) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
PubChem CID69296103
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
SMILESCOc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5/c1-13-10-14(2)12-15(11-13)20(26)23(21(3,4)5)22-19(25)16-8-7-9-17(29-6)18(16)24(27)28/h7-12H,1-6H3,(H,22,25)
InChIKeyWOJYFMHGPFOROM-UHFFFAOYSA-N
XLogP3.81
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353
N'-tert-butyl-2-iodo-N'-(3-iodo-5-methylbenzoyl)-3-methoxybenzohydrazide
CID 118012187
N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide
CID 139683583
N-tert-butyl-N'-(2-chlorobenzoyl)-3,5-dimethylbenzohydrazide
CID 118974776
N'-tert-butyl-N'-(3,4-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 22400604
N'-benzoyl-N'-tert-butyl-2-methoxybenzohydrazide
CID 23164410
N'-tert-butyl-3,5-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 70428537
N'-(3,5-dimethylbenzoyl)-2-ethyl-3-methoxy-N'-(1-methoxy-2-methylpropan-2-yl)benzohydrazide
CID 59838665
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide
CID 157090484
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 174882016
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'-(3,5-dimethylbenzoyl)-3-methoxy-N',2-dimethylbenzohydrazide
CID 11771754

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide (CID 69296103) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide is COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide?
The InChIKey is WOJYFMHGPFOROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13-10-14(2)12-15(11-13)20(26)23(21(3,4)5)22-19(25)16-8-7-9-17(29-6)18(16)24(27)28/h7-12H,1-6H3,(H,22,25).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide?
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide has a molecular weight of 399.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide is sourced from PubChem (CID 69296103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).