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

C12H17N3O4 — CID 115548367

IUPAC3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
SMILESCCOCCCNC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-2-19-8-4-7-14-12(16)9-5-3-6-10(13)11(9)15(17)18/h3,5-6H,2,4,7-8,13H2,1H3,(H,14,16)
InChIKeyKUUQEGFHPCFOTQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.33
Rot. Bonds7

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

3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide (PubChem CID 115548367) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
PubChem CID115548367
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
SMILESCCOCCCNC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-2-19-8-4-7-14-12(16)9-5-3-6-10(13)11(9)15(17)18/h3,5-6H,2,4,7-8,13H2,1H3,(H,14,16)
InChIKeyKUUQEGFHPCFOTQ-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

2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 112696624
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
3-amino-2-chloro-N-(3-ethoxypropyl)benzamide
CID 112574223
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide
CID 106050162
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
CID 115936439
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide
CID 115549268

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide (CID 115548367) is 3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide is CCOCCCNC(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide?
The InChIKey is KUUQEGFHPCFOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-19-8-4-7-14-12(16)9-5-3-6-10(13)11(9)15(17)18/h3,5-6H,2,4,7-8,13H2,1H3,(H,14,16).
What are the key properties of 3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide?
3-amino-N-(3-ethoxypropyl)-2-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 3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide is sourced from PubChem (CID 115548367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).