4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide

C22H20ClN3O4 — CID 18286754

IUPAC4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H20ClN3O4/c1-13(2)20(25-21(27)16-8-10-18(23)19(12-16)26(29)30)22(28)24-17-9-7-14-5-3-4-6-15(14)11-17/h3-13,20H,1-2H3,(H,24,28)(H,25,27)
InChIKeyXCWWTEQICREWBF-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.79
Rot. Bonds6

About 4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide

4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 18286754) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID18286754
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C22H20ClN3O4/c1-13(2)20(25-21(27)16-8-10-18(23)19(12-16)26(29)30)22(28)24-17-9-7-14-5-3-4-6-15(14)11-17/h3-13,20H,1-2H3,(H,24,28)(H,25,27)
InChIKeyXCWWTEQICREWBF-UHFFFAOYSA-N
XLogP4.79
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.79
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-[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
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55915698
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320639
4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide
CID 24657544
4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 60617148
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
CID 9138292
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
4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 51154530
4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
CID 7670836
4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 35935432

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide (CID 18286754) is 4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide is CC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is XCWWTEQICREWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-13(2)20(25-21(27)16-8-10-18(23)19(12-16)26(29)30)22(28)24-17-9-7-14-5-3-4-6-15(14)11-17/h3-13,20H,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide?
4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 425.87 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 18286754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).