2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide

C26H26BrClN2O2 — CID 132621239

IUPAC2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C26H26BrClN2O2/c1-2-29-26(32)24(16-19-7-4-3-5-8-19)30(18-20-11-13-22(27)14-12-20)25(31)17-21-9-6-10-23(28)15-21/h3-15,24H,2,16-18H2,1H3,(H,29,32)
InChIKeyJHZJEUYMKOIECQ-UHFFFAOYSA-N
MW513.86 g/mol
LogP5.42
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132621239) has the molecular formula C26H26BrClN2O2 and a molecular weight of 513.86 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132621239
Molecular FormulaC26H26BrClN2O2
Molecular Weight513.86 g/mol
Exact Mass512.09
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C26H26BrClN2O2/c1-2-29-26(32)24(16-19-7-4-3-5-8-19)30(18-20-11-13-22(27)14-12-20)25(31)17-21-9-6-10-23(28)15-21/h3-15,24H,2,16-18H2,1H3,(H,29,32)
InChIKeyJHZJEUYMKOIECQ-UHFFFAOYSA-N
XLogP5.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.86
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173562
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132620268
(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585298
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132614457
2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132615049
2-[(4-bromophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132618917
2-[(3-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132621817
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100708556
(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680366
2-[[2-(3-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200874
2-[[2-(3-chlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132614435
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680294

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132621239) is 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is JHZJEUYMKOIECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN2O2/c1-2-29-26(32)24(16-19-7-4-3-5-8-19)30(18-20-11-13-22(27)14-12-20)25(31)17-21-9-6-10-23(28)15-21/h3-15,24H,2,16-18H2,1H3,(H,29,32).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 513.86 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132621239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).