3-methyl-4-nitro-N-octan-2-ylbenzamide

C16H24N2O3 — CID 43020760

IUPAC3-methyl-4-nitro-N-octan-2-ylbenzamide
SMILESCCCCCCC(C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H24N2O3/c1-4-5-6-7-8-13(3)17-16(19)14-9-10-15(18(20)21)12(2)11-14/h9-11,13H,4-8H2,1-3H3,(H,17,19)
InChIKeyKSAMZRWYESSAJZ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.99
Rot. Bonds8

About 3-methyl-4-nitro-N-octan-2-ylbenzamide

3-methyl-4-nitro-N-octan-2-ylbenzamide (PubChem CID 43020760) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-octan-2-ylbenzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-octan-2-ylbenzamide
PubChem CID43020760
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-methyl-4-nitro-N-octan-2-ylbenzamide
SMILESCCCCCCC(C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H24N2O3/c1-4-5-6-7-8-13(3)17-16(19)14-9-10-15(18(20)21)12(2)11-14/h9-11,13H,4-8H2,1-3H3,(H,17,19)
InChIKeyKSAMZRWYESSAJZ-UHFFFAOYSA-N
XLogP3.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-4-nitro-N-octan-2-ylbenzamide 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

N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
4-(ethylamino)-N-hexan-2-yl-3-nitrobenzamide
CID 62200101
N-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide
CID 113273558
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 65193829
3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
CID 103579207
3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823027
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-octan-2-ylbenzamide?
The IUPAC name of 3-methyl-4-nitro-N-octan-2-ylbenzamide (CID 43020760) is 3-methyl-4-nitro-N-octan-2-ylbenzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-octan-2-ylbenzamide?
The canonical SMILES for 3-methyl-4-nitro-N-octan-2-ylbenzamide is CCCCCCC(C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-methyl-4-nitro-N-octan-2-ylbenzamide?
The InChIKey is KSAMZRWYESSAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-5-6-7-8-13(3)17-16(19)14-9-10-15(18(20)21)12(2)11-14/h9-11,13H,4-8H2,1-3H3,(H,17,19).
What are the key properties of 3-methyl-4-nitro-N-octan-2-ylbenzamide?
3-methyl-4-nitro-N-octan-2-ylbenzamide has a molecular weight of 292.38 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-octan-2-ylbenzamide is sourced from PubChem (CID 43020760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).