3-(methylamino)-2-nitro-N-pentylbenzamide

C13H19N3O3 — CID 115548093

IUPAC3-(methylamino)-2-nitro-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-3-4-5-9-15-13(17)10-7-6-8-11(14-2)12(10)16(18)19/h6-8,14H,3-5,9H2,1-2H3,(H,15,17)
InChIKeyOOAKUPWVRRRREG-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.56
Rot. Bonds7

About 3-(methylamino)-2-nitro-N-pentylbenzamide

3-(methylamino)-2-nitro-N-pentylbenzamide (PubChem CID 115548093) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(methylamino)-2-nitro-N-pentylbenzamide.

Molecular Properties

Compound Name3-(methylamino)-2-nitro-N-pentylbenzamide
PubChem CID115548093
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-(methylamino)-2-nitro-N-pentylbenzamide
SMILESCCCCCNC(=O)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-3-4-5-9-15-13(17)10-7-6-8-11(14-2)12(10)16(18)19/h6-8,14H,3-5,9H2,1-2H3,(H,15,17)
InChIKeyOOAKUPWVRRRREG-UHFFFAOYSA-N
XLogP2.56
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(methylamino)-2-nitro-N-pentylbenzamide 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

2-nitro-N-pentyl-3-(propylamino)benzamide
CID 115548094
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide
CID 115548695
N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide
CID 115548892
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
CID 115548112
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide
CID 115548920
2,3-difluoro-N-pentylbenzamide
CID 62649821
2-amino-3-nitro-N-octylbenzamide
CID 115936915
N-(4-amino-4-oxobutyl)-3-hydrazinyl-2-nitrobenzamide
CID 115549371

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-2-nitro-N-pentylbenzamide?
The IUPAC name of 3-(methylamino)-2-nitro-N-pentylbenzamide (CID 115548093) is 3-(methylamino)-2-nitro-N-pentylbenzamide.
What is the SMILES notation for 3-(methylamino)-2-nitro-N-pentylbenzamide?
The canonical SMILES for 3-(methylamino)-2-nitro-N-pentylbenzamide is CCCCCNC(=O)c1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-2-nitro-N-pentylbenzamide?
The InChIKey is OOAKUPWVRRRREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-4-5-9-15-13(17)10-7-6-8-11(14-2)12(10)16(18)19/h6-8,14H,3-5,9H2,1-2H3,(H,15,17).
What are the key properties of 3-(methylamino)-2-nitro-N-pentylbenzamide?
3-(methylamino)-2-nitro-N-pentylbenzamide has a molecular weight of 265.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-2-nitro-N-pentylbenzamide is sourced from PubChem (CID 115548093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).