2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide

C21H23BrCl2N2O3 — CID 132680257

IUPAC2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C21H23BrCl2N2O3/c1-4-25-21(28)14(3)26(11-15-5-8-18(23)19(24)10-15)20(27)12-29-16-6-7-17(22)13(2)9-16/h5-10,14H,4,11-12H2,1-3H3,(H,25,28)
InChIKeyAREWOADDIKWQQP-UHFFFAOYSA-N
MW502.24 g/mol
LogP5.00
Rot. Bonds8

About 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132680257) has the molecular formula C21H23BrCl2N2O3 and a molecular weight of 502.24 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132680257
Molecular FormulaC21H23BrCl2N2O3
Molecular Weight502.24 g/mol
Exact Mass500.03
IUPAC Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C21H23BrCl2N2O3/c1-4-25-21(28)14(3)26(11-15-5-8-18(23)19(24)10-15)20(27)12-29-16-6-7-17(22)13(2)9-16/h5-10,14H,4,11-12H2,1-3H3,(H,25,28)
InChIKeyAREWOADDIKWQQP-UHFFFAOYSA-N
XLogP5.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.24
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide with MolForge

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Related Compounds

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132678135
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132620935
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132737065
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132684694
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100702556
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100509556
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133256112
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 100589006
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132684693
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100503280
2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132671285
2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132657466

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide (CID 132680257) is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is AREWOADDIKWQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrCl2N2O3/c1-4-25-21(28)14(3)26(11-15-5-8-18(23)19(24)10-15)20(27)12-29-16-6-7-17(22)13(2)9-16/h5-10,14H,4,11-12H2,1-3H3,(H,25,28).
What are the key properties of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 502.24 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132680257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).