N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide

C16H16ClN3O3 — CID 27660355

IUPACN-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
SMILESCN(C)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O3/c1-19(2)14-8-5-12(9-15(14)20(22)23)16(21)18-10-11-3-6-13(17)7-4-11/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyHMHLUVRONUHELL-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.24
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide

N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide (PubChem CID 27660355) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
PubChem CID27660355
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
SMILESCN(C)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O3/c1-19(2)14-8-5-12(9-15(14)20(22)23)16(21)18-10-11-3-6-13(17)7-4-11/h3-9H,10H2,1-2H3,(H,18,21)
InChIKeyHMHLUVRONUHELL-UHFFFAOYSA-N
XLogP3.24
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.24
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

3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
CID 108745373
N-(4-chlorophenyl)-4-(dimethylamino)-3-nitrobenzamide
CID 7900586
4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide
CID 134039139
4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide
CID 108738372
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 16959340
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
4-(dimethylamino)-3-nitro-N-(2-pyridin-3-ylethyl)benzamide
CID 25349409
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
CID 100583736
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide
CID 55689206
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 55596255

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide (CID 27660355) is N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide is CN(C)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide?
The InChIKey is HMHLUVRONUHELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-19(2)14-8-5-12(9-15(14)20(22)23)16(21)18-10-11-3-6-13(17)7-4-11/h3-9H,10H2,1-2H3,(H,18,21).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide?
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide has a molecular weight of 333.78 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide is sourced from PubChem (CID 27660355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).