3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide

C17H17BrN2O5 — CID 19236734

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide
SMILESCOc1cc(Br)c(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H17BrN2O5/c1-24-15-9-11(14(18)10-16(15)25-2)3-8-17(21)19-12-4-6-13(7-5-12)20(22)23/h4-7,9-10H,3,8H2,1-2H3,(H,19,21)
InChIKeyLAILFRXZCQADNW-UHFFFAOYSA-N
MW409.24 g/mol
LogP3.95
Rot. Bonds7

About 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide

3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide (PubChem CID 19236734) has the molecular formula C17H17BrN2O5 and a molecular weight of 409.24 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide
PubChem CID19236734
Molecular FormulaC17H17BrN2O5
Molecular Weight409.24 g/mol
Exact Mass408.03
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide
SMILESCOc1cc(Br)c(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H17BrN2O5/c1-24-15-9-11(14(18)10-16(15)25-2)3-8-17(21)19-12-4-6-13(7-5-12)20(22)23/h4-7,9-10H,3,8H2,1-2H3,(H,19,21)
InChIKeyLAILFRXZCQADNW-UHFFFAOYSA-N
XLogP3.95
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 1406314
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methoxyphenyl)propanamide
CID 1406231
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide
CID 1406313
methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
CID 1406242
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide
CID 2071397
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 1406329
2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
CID 1406247
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 70104495
3-(2-bromo-4,5-dimethoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
CID 1406358
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-ethylphenyl)propanamide
CID 1406221
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)propanamide
CID 1406234

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide (CID 19236734) is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide is COc1cc(Br)c(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide?
The InChIKey is LAILFRXZCQADNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5/c1-24-15-9-11(14(18)10-16(15)25-2)3-8-17(21)19-12-4-6-13(7-5-12)20(22)23/h4-7,9-10H,3,8H2,1-2H3,(H,19,21).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide?
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide has a molecular weight of 409.24 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 19236734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).