2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide

C12H16ClN3O4 — CID 24508374

IUPAC2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16ClN3O4/c1-15(8-12(17)14-5-6-20-2)11-4-3-9(16(18)19)7-10(11)13/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyXCFMMMQLPCVMDZ-UHFFFAOYSA-N
MW301.73 g/mol
LogP1.45
Rot. Bonds7

About 2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide

2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide (PubChem CID 24508374) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide
PubChem CID24508374
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Name2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16ClN3O4/c1-15(8-12(17)14-5-6-20-2)11-4-3-9(16(18)19)7-10(11)13/h3-4,7H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyXCFMMMQLPCVMDZ-UHFFFAOYSA-N
XLogP1.45
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide 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-(2-chloro-4-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 26448563
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
2-(2-chloro-N-methyl-4-nitroanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 9185774
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline
CID 133439166
2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 80752327
2-[2-(aminomethyl)-3-chloro-N-methylanilino]-N-(2-methoxyethyl)acetamide
CID 55135596
2-[2-chloro-N-(2-methoxyethyl)-4-nitroanilino]ethanol
CID 115672534
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]-N-(4-nitrophenyl)propanamide
CID 18094741
2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 82979017

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide (CID 24508374) is 2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN(C)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide?
The InChIKey is XCFMMMQLPCVMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4/c1-15(8-12(17)14-5-6-20-2)11-4-3-9(16(18)19)7-10(11)13/h3-4,7H,5-6,8H2,1-2H3,(H,14,17).
What are the key properties of 2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide?
2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide has a molecular weight of 301.73 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 24508374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).