N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide

C20H20Cl2N4O5 — CID 55915698

IUPACN-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
SMILESCC(=O)Nc1ccc(Cl)c(NC(=O)C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)c1
InChIInChI=1S/C20H20Cl2N4O5/c1-10(2)18(25-19(28)12-4-6-15(22)17(8-12)26(30)31)20(29)24-16-9-13(23-11(3)27)5-7-14(16)21/h4-10,18H,1-3H3,(H,23,27)(H,24,29)(H,25,28)
InChIKeyONYAGHILVLUILU-UHFFFAOYSA-N
MW467.31 g/mol
LogP4.25
Rot. Bonds7

About N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide

N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide (PubChem CID 55915698) has the molecular formula C20H20Cl2N4O5 and a molecular weight of 467.31 g/mol. Its IUPAC name is N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
PubChem CID55915698
Molecular FormulaC20H20Cl2N4O5
Molecular Weight467.31 g/mol
Exact Mass466.08
IUPAC NameN-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
SMILESCC(=O)Nc1ccc(Cl)c(NC(=O)C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)c1
InChIInChI=1S/C20H20Cl2N4O5/c1-10(2)18(25-19(28)12-4-6-15(22)17(8-12)26(30)31)20(29)24-16-9-13(23-11(3)27)5-7-14(16)21/h4-10,18H,1-3H3,(H,23,27)(H,24,29)(H,25,28)
InChIKeyONYAGHILVLUILU-UHFFFAOYSA-N
XLogP4.25
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 60617148
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55915830
4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18286754
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944695
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide
CID 24657544
4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 9227826
N-(5-acetamido-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
CID 26243257
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 55916331
4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 35935432
4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 51154530

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide (CID 55915698) is N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide is CC(=O)Nc1ccc(Cl)c(NC(=O)C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)c1.
What is the InChIKey of N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide?
The InChIKey is ONYAGHILVLUILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O5/c1-10(2)18(25-19(28)12-4-6-15(22)17(8-12)26(30)31)20(29)24-16-9-13(23-11(3)27)5-7-14(16)21/h4-10,18H,1-3H3,(H,23,27)(H,24,29)(H,25,28).
What are the key properties of N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide?
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide has a molecular weight of 467.31 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 55915698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).