2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide

C19H21ClN2O4 — CID 8529071

IUPAC2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide
SMILESCc1cc(C)c(C)c(OCCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C19H21ClN2O4/c1-12-9-13(2)14(3)18(10-12)26-8-4-7-21-19(23)16-6-5-15(22(24)25)11-17(16)20/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,23)
InChIKeyRACIUXYDNZRVKY-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.37
Rot. Bonds7

About 2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide

2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide (PubChem CID 8529071) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide
PubChem CID8529071
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide
SMILESCc1cc(C)c(C)c(OCCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C19H21ClN2O4/c1-12-9-13(2)14(3)18(10-12)26-8-4-7-21-19(23)16-6-5-15(22(24)25)11-17(16)20/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,23)
InChIKeyRACIUXYDNZRVKY-UHFFFAOYSA-N
XLogP4.37
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.37
H-Bond Donors ≤ 51
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 2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide 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-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide
CID 60578430
N-[3-(2,4-dichlorophenoxy)propyl]-2-methyl-5-nitrobenzamide
CID 60599919
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide (CID 8529071) is 2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide is Cc1cc(C)c(C)c(OCCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide?
The InChIKey is RACIUXYDNZRVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-12-9-13(2)14(3)18(10-12)26-8-4-7-21-19(23)16-6-5-15(22(24)25)11-17(16)20/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,23).
What are the key properties of 2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide?
2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide has a molecular weight of 376.84 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[3-(2,3,5-trimethylphenoxy)propyl]benzamide is sourced from PubChem (CID 8529071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).