2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C27H26BrCl3N2O3 — CID 133255772

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C27H26BrCl3N2O3/c1-2-12-32-27(35)24(13-18-6-4-3-5-7-18)33(16-19-8-9-21(30)15-23(19)31)26(34)17-36-25-11-10-20(29)14-22(25)28/h3-11,14-15,24H,2,12-13,16-17H2,1H3,(H,32,35)
InChIKeyLJOQMMUNQXVGKY-UHFFFAOYSA-N
MW612.78 g/mol
LogP6.95
Rot. Bonds11

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 133255772) has the molecular formula C27H26BrCl3N2O3 and a molecular weight of 612.78 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID133255772
Molecular FormulaC27H26BrCl3N2O3
Molecular Weight612.78 g/mol
Exact Mass610.02
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C27H26BrCl3N2O3/c1-2-12-32-27(35)24(13-18-6-4-3-5-7-18)33(16-19-8-9-21(30)15-23(19)31)26(34)17-36-25-11-10-20(29)14-22(25)28/h3-11,14-15,24H,2,12-13,16-17H2,1H3,(H,32,35)
InChIKeyLJOQMMUNQXVGKY-UHFFFAOYSA-N
XLogP6.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632868
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132629347
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100686523
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193432
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132623708
2-[benzyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132619209
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132677352
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625952
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623433
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740504
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669428
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207244

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 133255772) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is LJOQMMUNQXVGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrCl3N2O3/c1-2-12-32-27(35)24(13-18-6-4-3-5-7-18)33(16-19-8-9-21(30)15-23(19)31)26(34)17-36-25-11-10-20(29)14-22(25)28/h3-11,14-15,24H,2,12-13,16-17H2,1H3,(H,32,35).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 612.78 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133255772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).