4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide

C18H20BrN3O3 — CID 55680906

IUPAC4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20BrN3O3/c1-3-21(4-2)18(23)14-7-5-13(6-8-14)12-20-16-10-9-15(19)11-17(16)22(24)25/h5-11,20H,3-4,12H2,1-2H3
InChIKeyWGGBSOYRPMMBJT-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.45
Rot. Bonds7

About 4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide

4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide (PubChem CID 55680906) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide
PubChem CID55680906
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20BrN3O3/c1-3-21(4-2)18(23)14-7-5-13(6-8-14)12-20-16-10-9-15(19)11-17(16)22(24)25/h5-11,20H,3-4,12H2,1-2H3
InChIKeyWGGBSOYRPMMBJT-UHFFFAOYSA-N
XLogP4.45
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
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'}

Analyze 4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate
CID 43791230
3-[(4-bromo-2-nitroanilino)methyl]-N-butan-2-ylbenzamide
CID 112840986
ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate
CID 22181355
4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408311
4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
CID 83104093
2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone
CID 70645631
N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide
CID 32874617

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide (CID 55680906) is 4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(CNc2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide?
The InChIKey is WGGBSOYRPMMBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-3-21(4-2)18(23)14-7-5-13(6-8-14)12-20-16-10-9-15(19)11-17(16)22(24)25/h5-11,20H,3-4,12H2,1-2H3.
What are the key properties of 4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide?
4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide has a molecular weight of 406.28 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 55680906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).