N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide

C18H18ClN3O4 — CID 55944695

IUPACN-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O4/c1-11(2)16(21-17(23)12-6-4-3-5-7-12)18(24)20-13-8-9-14(19)15(10-13)22(25)26/h3-11,16H,1-2H3,(H,20,24)(H,21,23)/t16-/m0/s1
InChIKeyLMNSPBNDGDHLND-INIZCTEOSA-N
MW375.81 g/mol
LogP3.64
Rot. Bonds6

About N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55944695) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55944695
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC NameN-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O4/c1-11(2)16(21-17(23)12-6-4-3-5-7-12)18(24)20-13-8-9-14(19)15(10-13)22(25)26/h3-11,16H,1-2H3,(H,20,24)(H,21,23)/t16-/m0/s1
InChIKeyLMNSPBNDGDHLND-INIZCTEOSA-N
XLogP3.64
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.64
H-Bond Donors ≤ 52
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

4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18286754
N-[1-(4-chloro-3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47941338
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55915698
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide
CID 24657544
N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
CID 9138292
4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 60617148
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
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
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 55944695) is N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is LMNSPBNDGDHLND-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-11(2)16(21-17(23)12-6-4-3-5-7-12)18(24)20-13-8-9-14(19)15(10-13)22(25)26/h3-11,16H,1-2H3,(H,20,24)(H,21,23)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 375.81 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55944695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).