N-benzyl-N,3-dimethyl-4-nitrobenzamide

C16H16N2O3 — CID 786991

IUPACN-benzyl-N,3-dimethyl-4-nitrobenzamide
SMILESCc1cc(C(=O)N(C)Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3/c1-12-10-14(8-9-15(12)18(20)21)16(19)17(2)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyOHQMTGKDBIYVBT-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.18
Rot. Bonds4

About N-benzyl-N,3-dimethyl-4-nitrobenzamide

N-benzyl-N,3-dimethyl-4-nitrobenzamide (PubChem CID 786991) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is N-benzyl-N,3-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N,3-dimethyl-4-nitrobenzamide
PubChem CID786991
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC NameN-benzyl-N,3-dimethyl-4-nitrobenzamide
SMILESCc1cc(C(=O)N(C)Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3/c1-12-10-14(8-9-15(12)18(20)21)16(19)17(2)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyOHQMTGKDBIYVBT-UHFFFAOYSA-N
XLogP3.18
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide
CID 8964575
N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
CID 4633771
N-[(6-methoxynaphthalen-2-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 9482656
N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide
CID 120887038
N-[(3-chlorophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27795202
N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512232
3-methyl-4-nitro-N-phenylbenzohydrazide
CID 54532028
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide
CID 18206620
N,3-dimethyl-4-nitro-N-(1-phenylethyl)benzamide
CID 51188121
4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide
CID 577524
N-[(1-ethylpyrazol-3-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 19449830
N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide
CID 27665732

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,3-dimethyl-4-nitrobenzamide?
The IUPAC name of N-benzyl-N,3-dimethyl-4-nitrobenzamide (CID 786991) is N-benzyl-N,3-dimethyl-4-nitrobenzamide.
What is the SMILES notation for N-benzyl-N,3-dimethyl-4-nitrobenzamide?
The canonical SMILES for N-benzyl-N,3-dimethyl-4-nitrobenzamide is Cc1cc(C(=O)N(C)Cc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-N,3-dimethyl-4-nitrobenzamide?
The InChIKey is OHQMTGKDBIYVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-12-10-14(8-9-15(12)18(20)21)16(19)17(2)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of N-benzyl-N,3-dimethyl-4-nitrobenzamide?
N-benzyl-N,3-dimethyl-4-nitrobenzamide has a molecular weight of 284.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N,3-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 786991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).