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

C27H28BrClN2O3 — CID 132625952

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C27H28BrClN2O3/c1-3-30-27(33)24(15-20-10-5-4-6-11-20)31(17-21-12-8-7-9-19(21)2)26(32)18-34-25-14-13-22(29)16-23(25)28/h4-14,16,24H,3,15,17-18H2,1-2H3,(H,30,33)
InChIKeyXVGHGKCANYZBAU-UHFFFAOYSA-N
MW543.89 g/mol
LogP5.57
Rot. Bonds10

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

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132625952) has the molecular formula C27H28BrClN2O3 and a molecular weight of 543.89 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132625952
Molecular FormulaC27H28BrClN2O3
Molecular Weight543.89 g/mol
Exact Mass542.10
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C27H28BrClN2O3/c1-3-30-27(33)24(15-20-10-5-4-6-11-20)31(17-21-12-8-7-9-19(21)2)26(32)18-34-25-14-13-22(29)16-23(25)28/h4-14,16,24H,3,15,17-18H2,1-2H3,(H,30,33)
InChIKeyXVGHGKCANYZBAU-UHFFFAOYSA-N
XLogP5.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.89
LogP ≤ 55.57
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-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132623708
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255772
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632868
(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
N-ethyl-2-[(2-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 132615756
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744939
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193432
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100589820
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132616572
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669428

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132625952) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is XVGHGKCANYZBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN2O3/c1-3-30-27(33)24(15-20-10-5-4-6-11-20)31(17-21-12-8-7-9-19(21)2)26(32)18-34-25-14-13-22(29)16-23(25)28/h4-14,16,24H,3,15,17-18H2,1-2H3,(H,30,33).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 543.89 g/mol, XLogP of 5.57, 10 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-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132625952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).