4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide

C17H27N3O5 — CID 90292012

IUPAC4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide
SMILESCCOC(CN(N)C(=O)c1ccc(C(C)(C)C)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C17H27N3O5/c1-6-24-15(25-7-2)11-19(18)16(21)13-9-8-12(17(3,4)5)10-14(13)20(22)23/h8-10,15H,6-7,11,18H2,1-5H3
InChIKeyJJKLAMHIHVWXTJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.61
Rot. Bonds8

About 4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide

4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide (PubChem CID 90292012) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide.

Molecular Properties

Compound Name4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide
PubChem CID90292012
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Name4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide
SMILESCCOC(CN(N)C(=O)c1ccc(C(C)(C)C)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C17H27N3O5/c1-6-24-15(25-7-2)11-19(18)16(21)13-9-8-12(17(3,4)5)10-14(13)20(22)23/h8-10,15H,6-7,11,18H2,1-5H3
InChIKeyJJKLAMHIHVWXTJ-UHFFFAOYSA-N
XLogP2.61
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide 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

1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide
CID 174733544
CID 171371571
CID 171371571
N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 171678725
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
(4-tert-butyl-2-nitrophenyl)-morpholin-4-ylmethanone
CID 118370997
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
4-tert-butyl-2-nitrophenolate
CID 101202828
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 95932170
ethyl 3-methyl-3-(3-nitro-4-phosphanylphenyl)butanoate
CID 135171907
1-(4-tert-butyl-2-nitroanilino)-3-chloropropan-2-ol
CID 168601365

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide?
The IUPAC name of 4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide (CID 90292012) is 4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide.
What is the SMILES notation for 4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide?
The canonical SMILES for 4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide is CCOC(CN(N)C(=O)c1ccc(C(C)(C)C)cc1[N+](=O)[O-])OCC.
What is the InChIKey of 4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide?
The InChIKey is JJKLAMHIHVWXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-6-24-15(25-7-2)11-19(18)16(21)13-9-8-12(17(3,4)5)10-14(13)20(22)23/h8-10,15H,6-7,11,18H2,1-5H3.
What are the key properties of 4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide?
4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide has a molecular weight of 353.42 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2,2-diethoxyethyl)-2-nitrobenzohydrazide is sourced from PubChem (CID 90292012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).