N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide

C12H16N4O4 — CID 62170077

IUPACN-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)NC(C)C(N)=O)c1
InChIInChI=1S/C12H16N4O4/c1-3-14-8-4-5-10(16(19)20)9(6-8)12(18)15-7(2)11(13)17/h4-7,14H,3H2,1-2H3,(H2,13,17)(H,15,18)
InChIKeyIONUNJJFLSCSMW-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.63
Rot. Bonds6

About N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide

N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide (PubChem CID 62170077) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide
PubChem CID62170077
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)NC(C)C(N)=O)c1
InChIInChI=1S/C12H16N4O4/c1-3-14-8-4-5-10(16(19)20)9(6-8)12(18)15-7(2)11(13)17/h4-7,14H,3H2,1-2H3,(H2,13,17)(H,15,18)
InChIKeyIONUNJJFLSCSMW-UHFFFAOYSA-N
XLogP0.63
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.63
H-Bond Donors ≤ 53
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'}

Analyze N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzamide
CID 55042834
N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(methylamino)-2-nitrobenzamide
CID 62176241
5-(ethylamino)-N-methyl-2-nitro-N-propan-2-ylbenzamide
CID 62167053
5-hydrazinyl-N-[1-(methylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 62249335
N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide
CID 62171493
5-(ethylamino)-N-(2-methylcyclopropyl)-2-nitrobenzamide
CID 62408662
N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide
CID 104829982
5-(ethylamino)-2-nitro-N-piperidin-1-ylbenzamide
CID 83016700
5-(ethylamino)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzamide
CID 115987287
5-(ethylamino)-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 62176193
N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide
CID 62180143
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide (CID 62170077) is N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide is CCNc1ccc([N+](=O)[O-])c(C(=O)NC(C)C(N)=O)c1.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide?
The InChIKey is IONUNJJFLSCSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-3-14-8-4-5-10(16(19)20)9(6-8)12(18)15-7(2)11(13)17/h4-7,14H,3H2,1-2H3,(H2,13,17)(H,15,18).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide?
N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide has a molecular weight of 280.28 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-5-(ethylamino)-2-nitrobenzamide is sourced from PubChem (CID 62170077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).