2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide

C26H26BrClN2O3 — CID 132623708

IUPAC2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C26H26BrClN2O3/c1-2-29-26(32)23(15-19-9-5-3-6-10-19)30(17-20-11-7-4-8-12-20)25(31)18-33-24-14-13-21(28)16-22(24)27/h3-14,16,23H,2,15,17-18H2,1H3,(H,29,32)
InChIKeyGTRLRBGEUKYAAS-UHFFFAOYSA-N
MW529.86 g/mol
LogP5.26
Rot. Bonds10

About 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132623708) has the molecular formula C26H26BrClN2O3 and a molecular weight of 529.86 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132623708
Molecular FormulaC26H26BrClN2O3
Molecular Weight529.86 g/mol
Exact Mass528.08
IUPAC Name2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C26H26BrClN2O3/c1-2-29-26(32)23(15-19-9-5-3-6-10-19)30(17-20-11-7-4-8-12-20)25(31)18-33-24-14-13-21(28)16-22(24)27/h3-14,16,23H,2,15,17-18H2,1H3,(H,29,32)
InChIKeyGTRLRBGEUKYAAS-UHFFFAOYSA-N
XLogP5.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.86
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132629347
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625952
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740504
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132622064
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255772
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505031
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132677352
(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
2-[benzyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132619209
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132623697
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632868

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132623708) is 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is GTRLRBGEUKYAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN2O3/c1-2-29-26(32)23(15-19-9-5-3-6-10-19)30(17-20-11-7-4-8-12-20)25(31)18-33-24-14-13-21(28)16-22(24)27/h3-14,16,23H,2,15,17-18H2,1H3,(H,29,32).
What are the key properties of 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 529.86 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132623708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).