3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide

C12H16N4O5 — CID 106170804

IUPAC3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NCC(O)C(N)=O)c1
InChIInChI=1S/C12H16N4O5/c1-2-14-12(19)7-3-4-9(16(20)21)8(5-7)15-6-10(17)11(13)18/h3-5,10,15,17H,2,6H2,1H3,(H2,13,18)(H,14,19)
InChIKeyLFJXRHNEYSVVAI-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.40
Rot. Bonds7

About 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide

3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide (PubChem CID 106170804) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide
PubChem CID106170804
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NCC(O)C(N)=O)c1
InChIInChI=1S/C12H16N4O5/c1-2-14-12(19)7-3-4-9(16(20)21)8(5-7)15-6-10(17)11(13)18/h3-5,10,15,17H,2,6H2,1H3,(H2,13,18)(H,14,19)
InChIKeyLFJXRHNEYSVVAI-UHFFFAOYSA-N
XLogP-0.40
TPSA147.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-amino-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethylbenzamide
CID 106166646
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
N-ethyl-4-nitro-3-[2-(propylamino)ethylamino]benzamide
CID 82990107
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
N-ethyl-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82990089
3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid
CID 106177297
N-ethyl-3-(2-methylpentan-3-ylamino)-4-nitrobenzamide
CID 82989839

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide?
The IUPAC name of 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide (CID 106170804) is 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide.
What is the SMILES notation for 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide?
The canonical SMILES for 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(NCC(O)C(N)=O)c1.
What is the InChIKey of 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide?
The InChIKey is LFJXRHNEYSVVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-2-14-12(19)7-3-4-9(16(20)21)8(5-7)15-6-10(17)11(13)18/h3-5,10,15,17H,2,6H2,1H3,(H2,13,18)(H,14,19).
What are the key properties of 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide?
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide has a molecular weight of 296.28 g/mol, XLogP of -0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide is sourced from PubChem (CID 106170804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).