4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide

C13H20N4O4 — CID 79377667

IUPAC4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESCCN(CC(C)(C)O)c1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-4-16(8-13(2,3)18)10-6-5-9(12(14)15-19)7-11(10)17(20)21/h5-7,18-19H,4,8H2,1-3H3,(H2,14,15)
InChIKeySSTMOXAFVCLWNI-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.29
Rot. Bonds6

About 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide

4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide (PubChem CID 79377667) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
PubChem CID79377667
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESCCN(CC(C)(C)O)c1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-4-16(8-13(2,3)18)10-6-5-9(12(14)15-19)7-11(10)17(20)21/h5-7,18-19H,4,8H2,1-3H3,(H2,14,15)
InChIKeySSTMOXAFVCLWNI-UHFFFAOYSA-N
XLogP1.29
TPSA125.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934984
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide
CID 76935374
N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
CID 76935052
4-[butyl(cyclopropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934936
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
CID 78962154
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935425
4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114904105
1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 115556218

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide (CID 79377667) is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide.
What is the SMILES notation for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The canonical SMILES for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide is CCN(CC(C)(C)O)c1ccc(C(N)=NO)cc1[N+](=O)[O-].
What is the InChIKey of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The InChIKey is SSTMOXAFVCLWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-4-16(8-13(2,3)18)10-6-5-9(12(14)15-19)7-11(10)17(20)21/h5-7,18-19H,4,8H2,1-3H3,(H2,14,15).
What are the key properties of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide?
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide has a molecular weight of 296.33 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 79377667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).