2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C27H28BrClN2O3 — CID 132625967

IUPAC2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C27H28BrClN2O3/c1-2-16-30-27(33)25(17-20-8-4-3-5-9-20)31(18-21-10-6-7-11-24(21)29)26(32)19-34-23-14-12-22(28)13-15-23/h3-15,25H,2,16-19H2,1H3,(H,30,33)
InChIKeyBQKJJXSABPUTTJ-UHFFFAOYSA-N
MW543.89 g/mol
LogP5.65
Rot. Bonds11

About 2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132625967) has the molecular formula C27H28BrClN2O3 and a molecular weight of 543.89 g/mol. Its IUPAC name is 2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132625967
Molecular FormulaC27H28BrClN2O3
Molecular Weight543.89 g/mol
Exact Mass542.10
IUPAC Name2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C27H28BrClN2O3/c1-2-16-30-27(33)25(17-20-8-4-3-5-9-20)31(18-21-10-6-7-11-24(21)29)26(32)19-34-23-14-12-22(28)13-15-23/h3-15,25H,2,16-19H2,1H3,(H,30,33)
InChIKeyBQKJJXSABPUTTJ-UHFFFAOYSA-N
XLogP5.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.89
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133221045
2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618357
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100686396
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258633
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619208
2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132631439
2-[(2-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618663
2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207081
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623433
2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132625980
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100613102
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100569035

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132625967) is 2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is BQKJJXSABPUTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN2O3/c1-2-16-30-27(33)25(17-20-8-4-3-5-9-20)31(18-21-10-6-7-11-24(21)29)26(32)19-34-23-14-12-22(28)13-15-23/h3-15,25H,2,16-19H2,1H3,(H,30,33).
What are the key properties of 2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 543.89 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132625967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).