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

C21H21ClN4O6 — CID 3128602

IUPACN-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
SMILESO=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21ClN4O6/c22-18-10-9-15(12-19(18)26(31)32)23-20(27)13-24(16-6-2-1-3-7-16)21(28)14-5-4-8-17(11-14)25(29)30/h4-5,8-12,16H,1-3,6-7,13H2,(H,23,27)
InChIKeyRBQBUKRNKHGBTN-UHFFFAOYSA-N
MW460.87 g/mol
LogP4.57
Rot. Bonds7

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

N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide (PubChem CID 3128602) has the molecular formula C21H21ClN4O6 and a molecular weight of 460.87 g/mol. Its IUPAC name is N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
PubChem CID3128602
Molecular FormulaC21H21ClN4O6
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC NameN-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
SMILESO=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21ClN4O6/c22-18-10-9-15(12-19(18)26(31)32)23-20(27)13-24(16-6-2-1-3-7-16)21(28)14-5-4-8-17(11-14)25(29)30/h4-5,8-12,16H,1-3,6-7,13H2,(H,23,27)
InChIKeyRBQBUKRNKHGBTN-UHFFFAOYSA-N
XLogP4.57
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-chloro-N-cyclopropyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 4303769
N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 3651293
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(4-chloro-3-nitrophenyl)-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567295
4-chloro-N-cyclopropyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 42770793
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 7942128
(dicyclohexylamino) 3-nitrobenzoate
CID 174450563
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
N-(4-chloro-3-nitrophenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 110880656
4-chloro-3-nitro-N'-(3-nitrobenzoyl)benzohydrazide
CID 3381280
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-chloro-3-nitrophenyl)acetamide
CID 18078774
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide?
The IUPAC name of N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide (CID 3128602) is N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide is O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide?
The InChIKey is RBQBUKRNKHGBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O6/c22-18-10-9-15(12-19(18)26(31)32)23-20(27)13-24(16-6-2-1-3-7-16)21(28)14-5-4-8-17(11-14)25(29)30/h4-5,8-12,16H,1-3,6-7,13H2,(H,23,27).
What are the key properties of N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide?
N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide has a molecular weight of 460.87 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide is sourced from PubChem (CID 3128602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).