N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide

C20H23N3O5 — CID 139683583

IUPACN'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide
SMILESCOc1cccc(C(=O)N(NC(C)(C)C)C(=O)c2cccc(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O5/c1-13-8-6-9-14(12-13)18(24)22(21-20(2,3)4)19(25)15-10-7-11-16(28-5)17(15)23(26)27/h6-12,21H,1-5H3
InChIKeyMUELHDMXBDDFJM-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.50
Rot. Bonds5

About N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide

N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide (PubChem CID 139683583) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide
PubChem CID139683583
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC NameN'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide
SMILESCOc1cccc(C(=O)N(NC(C)(C)C)C(=O)c2cccc(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O5/c1-13-8-6-9-14(12-13)18(24)22(21-20(2,3)4)19(25)15-10-7-11-16(28-5)17(15)23(26)27/h6-12,21H,1-5H3
InChIKeyMUELHDMXBDDFJM-UHFFFAOYSA-N
XLogP3.50
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
CID 69296103
N-(3-bromobenzoyl)-N'-tert-butyl-2-ethyl-3-methoxybenzohydrazide
CID 122552961
N'-tert-butyl-3-methyl-N-(4-prop-1-en-2-ylbenzoyl)benzohydrazide
CID 139683585
N'-benzoyl-N-tert-butyl-3-methoxy-N'-methyl-2-nitrobenzohydrazide
CID 19752907
ethyl 2-[(3-methoxy-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 134085677
3-methoxy-N-(2-methyl-2-pyridin-4-ylpropyl)-2-nitrobenzamide
CID 99837476
(2,3-dimethoxyphenyl)-(3-methylphenyl)methanone
CID 105079255
N-(2-cyanopropyl)-3-methoxy-2-nitrobenzamide
CID 119035827
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide
CID 32629259
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-methyl-2-nitrobenzamide
CID 55369445
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
N-(3-chloro-4-methoxyphenyl)-3-hydroxy-N-methyl-2-nitrobenzamide
CID 119050993

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide?
The IUPAC name of N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide (CID 139683583) is N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide.
What is the SMILES notation for N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide?
The canonical SMILES for N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide is COc1cccc(C(=O)N(NC(C)(C)C)C(=O)c2cccc(C)c2)c1[N+](=O)[O-].
What is the InChIKey of N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide?
The InChIKey is MUELHDMXBDDFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13-8-6-9-14(12-13)18(24)22(21-20(2,3)4)19(25)15-10-7-11-16(28-5)17(15)23(26)27/h6-12,21H,1-5H3.
What are the key properties of N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide?
N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide has a molecular weight of 385.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide is sourced from PubChem (CID 139683583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).