2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide

C21H21Cl2N3O4 — CID 1117368

IUPAC2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide
SMILESO=C(CN(C(=O)c1ccccc1Cl)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21Cl2N3O4/c22-17-9-5-4-8-16(17)21(28)25(15-6-2-1-3-7-15)13-20(27)24-14-10-11-18(23)19(12-14)26(29)30/h4-5,8-12,15H,1-3,6-7,13H2,(H,24,27)
InChIKeyMWXFTOXDRVAKHI-UHFFFAOYSA-N
MW450.32 g/mol
LogP5.32
Rot. Bonds6

About 2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide

2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide (PubChem CID 1117368) has the molecular formula C21H21Cl2N3O4 and a molecular weight of 450.32 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide
PubChem CID1117368
Molecular FormulaC21H21Cl2N3O4
Molecular Weight450.32 g/mol
Exact Mass449.09
IUPAC Name2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide
SMILESO=C(CN(C(=O)c1ccccc1Cl)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21Cl2N3O4/c22-17-9-5-4-8-16(17)21(28)25(15-6-2-1-3-7-15)13-20(27)24-14-10-11-18(23)19(12-14)26(29)30/h4-5,8-12,15H,1-3,6-7,13H2,(H,24,27)
InChIKeyMWXFTOXDRVAKHI-UHFFFAOYSA-N
XLogP5.32
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide 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

1-(2-Chloro-5-nitrobenzoyl)-4-phenylpiperazine
CID 710808
N-[(1S)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]-4-(dimethylamino)benzamide
CID 11317290
2-chloro-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 2965974
N-(3-benzamido-4-chlorophenyl)-2-chlorobenzamide
CID 15991049
N-[2-[[(1S)-1-benzyl-2-(4-chloro-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]benzamide
CID 158334689
N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide
CID 894896
4-Chloro-N-[(4-chloro-3-nitro-phenylcarbamoyl)-methyl]-N-cyclohexyl-benzamide
CID 1117374
4-Chloro-N-cyclohexyl-N-[(2-methyl-5-nitro-phenylcarbamoyl)-methyl]-benzamide
CID 1117395
4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 2376687
4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 2672709
2-chloro-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 3645950
4-(2-chloro-5-nitrobenzoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4200467

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide?
The IUPAC name of 2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide (CID 1117368) is 2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide is O=C(CN(C(=O)c1ccccc1Cl)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide?
The InChIKey is MWXFTOXDRVAKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4/c22-17-9-5-4-8-16(17)21(28)25(15-6-2-1-3-7-15)13-20(27)24-14-10-11-18(23)19(12-14)26(29)30/h4-5,8-12,15H,1-3,6-7,13H2,(H,24,27).
What are the key properties of 2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide?
2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide has a molecular weight of 450.32 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 1117368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).