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

C18H19BrN2O5 — CID 1406314

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide
SMILESCOc1cc(Br)c(CCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H19BrN2O5/c1-11-4-6-13(9-15(11)21(23)24)20-18(22)7-5-12-8-16(25-2)17(26-3)10-14(12)19/h4,6,8-10H,5,7H2,1-3H3,(H,20,22)
InChIKeyNWZOIBWHQZCZRM-UHFFFAOYSA-N
MW423.26 g/mol
LogP4.25
Rot. Bonds7

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

3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide (PubChem CID 1406314) has the molecular formula C18H19BrN2O5 and a molecular weight of 423.26 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide
PubChem CID1406314
Molecular FormulaC18H19BrN2O5
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide
SMILESCOc1cc(Br)c(CCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H19BrN2O5/c1-11-4-6-13(9-15(11)21(23)24)20-18(22)7-5-12-8-16(25-2)17(26-3)10-14(12)19/h4,6,8-10H,5,7H2,1-3H3,(H,20,22)
InChIKeyNWZOIBWHQZCZRM-UHFFFAOYSA-N
XLogP4.25
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 54.25
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-chloro-3-nitrophenyl)propanamide
CID 1406313
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide
CID 19236734
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methoxyphenyl)propanamide
CID 1406231
methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
CID 1406242
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide
CID 2071397
4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19202501
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 119123536
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 1406329
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19206305

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide (CID 1406314) is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide is COc1cc(Br)c(CCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide?
The InChIKey is NWZOIBWHQZCZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5/c1-11-4-6-13(9-15(11)21(23)24)20-18(22)7-5-12-8-16(25-2)17(26-3)10-14(12)19/h4,6,8-10H,5,7H2,1-3H3,(H,20,22).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide?
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide has a molecular weight of 423.26 g/mol, XLogP of 4.25, 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-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 1406314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).