2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide

C12H17N3O4 — CID 112696624

IUPAC2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
SMILESCCOCCCNC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H17N3O4/c1-2-19-8-4-7-14-12(16)9-5-3-6-10(11(9)13)15(17)18/h3,5-6H,2,4,7-8,13H2,1H3,(H,14,16)
InChIKeyZAUFKSUEIDRKJJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.33
Rot. Bonds7

About 2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide

2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide (PubChem CID 112696624) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
PubChem CID112696624
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
SMILESCCOCCCNC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H17N3O4/c1-2-19-8-4-7-14-12(16)9-5-3-6-10(11(9)13)15(17)18/h3,5-6H,2,4,7-8,13H2,1H3,(H,14,16)
InChIKeyZAUFKSUEIDRKJJ-UHFFFAOYSA-N
XLogP1.33
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
CID 115936439
2-amino-3-nitro-N-octylbenzamide
CID 115936915
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-nitrobenzamide
CID 103767889
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
N-(3-ethoxypropyl)-2-(2-nitrophenyl)acetamide
CID 2179209
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
CID 115678977
2-amino-3-nitro-N-(2-sulfamoylethyl)benzamide
CID 112699109
3-amino-2-chloro-N-(3-ethoxypropyl)benzamide
CID 112574223

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide (CID 112696624) is 2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide is CCOCCCNC(=O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide?
The InChIKey is ZAUFKSUEIDRKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-19-8-4-7-14-12(16)9-5-3-6-10(11(9)13)15(17)18/h3,5-6H,2,4,7-8,13H2,1H3,(H,14,16).
What are the key properties of 2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide?
2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide has a molecular weight of 267.28 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide is sourced from PubChem (CID 112696624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).