N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide

C22H18ClN3O4 — CID 4930847

IUPACN-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide
SMILESCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H18ClN3O4/c1-25(22(28)16-11-12-18(23)20(13-16)26(29)30)19-10-6-5-9-17(19)21(27)24-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,27)
InChIKeyPTBYDAMKYLJTIZ-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.45
Rot. Bonds6

About N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide

N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide (PubChem CID 4930847) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide
PubChem CID4930847
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC NameN-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide
SMILESCN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C22H18ClN3O4/c1-25(22(28)16-11-12-18(23)20(13-16)26(29)30)19-10-6-5-9-17(19)21(27)24-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,27)
InChIKeyPTBYDAMKYLJTIZ-UHFFFAOYSA-N
XLogP4.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.45
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

4-chloro-N-methyl-3-nitro-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 4930557
N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide
CID 4930929
N-benzyl-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 4783520
N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide
CID 4930882
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
N-benzyl-2-[methyl-(3-propoxybenzoyl)amino]benzamide
CID 4960086
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
N-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide
CID 4937030
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-benzyl-2-[methyl(3-phenylpropanoyl)amino]benzamide
CID 3609594
3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
CID 108745373

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide (CID 4930847) is N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide is CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide?
The InChIKey is PTBYDAMKYLJTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c1-25(22(28)16-11-12-18(23)20(13-16)26(29)30)19-10-6-5-9-17(19)21(27)24-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,27).
What are the key properties of N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide?
N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide has a molecular weight of 423.86 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylcarbamoyl)phenyl]-4-chloro-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 4930847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).