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

C21H21Cl2N3O4 — CID 1117374

IUPAC4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide
SMILESO=C(CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21Cl2N3O4/c22-15-8-6-14(7-9-15)21(28)25(17-4-2-1-3-5-17)13-20(27)24-16-10-11-18(23)19(12-16)26(29)30/h6-12,17H,1-5,13H2,(H,24,27)
InChIKeyXRBXAMRZIUEYNE-UHFFFAOYSA-N
MW450.32 g/mol
LogP5.32
Rot. Bonds6

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

4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide (PubChem CID 1117374) has the molecular formula C21H21Cl2N3O4 and a molecular weight of 450.32 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide
PubChem CID1117374
Molecular FormulaC21H21Cl2N3O4
Molecular Weight450.32 g/mol
Exact Mass449.09
IUPAC Name4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide
SMILESO=C(CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21Cl2N3O4/c22-15-8-6-14(7-9-15)21(28)25(17-4-2-1-3-5-17)13-20(27)24-16-10-11-18(23)19(12-16)26(29)30/h6-12,17H,1-5,13H2,(H,24,27)
InChIKeyXRBXAMRZIUEYNE-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'}

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Related Compounds

N-[(1S)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]-4-(dimethylamino)benzamide
CID 11317290
1-(4-Chlorophenyl)-4-(3-nitrobenzoyl)piperazine
CID 844440
4-Chloro-3-nitrophenyl 4-(3-chlorophenyl)piperazinyl ketone
CID 3113382
N-[2-[[(1S)-1-benzyl-2-(4-chloro-N-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]benzamide
CID 158334689
4-chloro-N-(3-nitrophenyl)benzamide
CID 221406
Benzamide, 3-nitro-N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-
CID 508729
N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide
CID 894896
2-Chloro-N-[(4-chloro-3-nitro-phenylcarbamoyl)-methyl]-N-cyclohexyl-benzamide
CID 1117368
4-Chloro-N-cyclohexyl-N-[(2-methyl-5-nitro-phenylcarbamoyl)-methyl]-benzamide
CID 1117395
4-chloro-3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1326639
4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide
CID 1369299
4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 2376687

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide?
The IUPAC name of 4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide (CID 1117374) is 4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide is O=C(CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide?
The InChIKey is XRBXAMRZIUEYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4/c22-15-8-6-14(7-9-15)21(28)25(17-4-2-1-3-5-17)13-20(27)24-16-10-11-18(23)19(12-16)26(29)30/h6-12,17H,1-5,13H2,(H,24,27).
What are the key properties of 4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide?
4-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 4-chloro-N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 1117374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).