N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide

C14H21N3O4 — CID 114944100

IUPACN-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide
SMILESCCOC(C)(C)CNC(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-5-21-14(2,3)9-16-13(18)11-8-10(15-4)6-7-12(11)17(19)20/h6-8,15H,5,9H2,1-4H3,(H,16,18)
InChIKeyKQONIXJSCMYARS-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.18
Rot. Bonds7

About N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide

N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide (PubChem CID 114944100) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide
PubChem CID114944100
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide
SMILESCCOC(C)(C)CNC(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-5-21-14(2,3)9-16-13(18)11-8-10(15-4)6-7-12(11)17(19)20/h6-8,15H,5,9H2,1-4H3,(H,16,18)
InChIKeyKQONIXJSCMYARS-UHFFFAOYSA-N
XLogP2.18
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
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-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122397
N-(cyclopentylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 62168648
N-(2-butoxyethyl)-5-(methylamino)-2-nitrobenzamide
CID 62177960
5-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 62174870
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
N-(2-cyclopentylethyl)-5-(methylamino)-2-nitrobenzamide
CID 62180578
3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide
CID 114941662
5-(methylamino)-N-(3-methylsulfonylpropyl)-2-nitrobenzamide
CID 62181569
N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide
CID 62176241
1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
CID 106749707
N-(2-ethoxy-2-methylpropyl)-5-methyl-2-(methylamino)benzamide
CID 114944072
5-hydrazinyl-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 106331363

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide (CID 114944100) is N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide is CCOC(C)(C)CNC(=O)c1cc(NC)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide?
The InChIKey is KQONIXJSCMYARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-21-14(2,3)9-16-13(18)11-8-10(15-4)6-7-12(11)17(19)20/h6-8,15H,5,9H2,1-4H3,(H,16,18).
What are the key properties of N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide?
N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 114944100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).