2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide

C13H20N4O4 — CID 77017432

IUPAC2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
SMILESCCOCCN(CC)c1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C13H20N4O4/c1-3-16(7-8-21-4-2)12-6-5-10(17(19)20)9-11(12)13(14)15-18/h5-6,9,18H,3-4,7-8H2,1-2H3,(H2,14,15)
InChIKeyPVIPJYVVMSJLOW-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.55
Rot. Bonds8

About 2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide

2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide (PubChem CID 77017432) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
PubChem CID77017432
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
SMILESCCOCCN(CC)c1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C13H20N4O4/c1-3-16(7-8-21-4-2)12-6-5-10(17(19)20)9-11(12)13(14)15-18/h5-6,9,18H,3-4,7-8H2,1-2H3,(H2,14,15)
InChIKeyPVIPJYVVMSJLOW-UHFFFAOYSA-N
XLogP1.55
TPSA114.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 55037200
1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone
CID 55129442
4-bromo-2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114904069
2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76935010
N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935040
4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77017437
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935068
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76950933
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide
CID 76935214
2-(diethylamino)-N-hydroxy-5-nitrobenzamide
CID 91678196

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide?
The IUPAC name of 2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide (CID 77017432) is 2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide.
What is the SMILES notation for 2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide?
The canonical SMILES for 2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide is CCOCCN(CC)c1ccc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of 2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide?
The InChIKey is PVIPJYVVMSJLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-16(7-8-21-4-2)12-6-5-10(17(19)20)9-11(12)13(14)15-18/h5-6,9,18H,3-4,7-8H2,1-2H3,(H2,14,15).
What are the key properties of 2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide?
2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide has a molecular weight of 296.33 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 77017432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).