2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C29H31BrCl2N2O3 — CID 133200753

IUPAC2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C29H31BrCl2N2O3/c1-4-13-33-29(36)26(16-21-9-6-5-7-10-21)34(17-23-24(31)11-8-12-25(23)32)27(35)18-37-22-14-19(2)28(30)20(3)15-22/h5-12,14-15,26H,4,13,16-18H2,1-3H3,(H,33,36)
InChIKeyJKWYYKKVQRSZHS-UHFFFAOYSA-N
MW606.39 g/mol
LogP6.92
Rot. Bonds11

About 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 133200753) has the molecular formula C29H31BrCl2N2O3 and a molecular weight of 606.39 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID133200753
Molecular FormulaC29H31BrCl2N2O3
Molecular Weight606.39 g/mol
Exact Mass604.09
IUPAC Name2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C29H31BrCl2N2O3/c1-4-13-33-29(36)26(16-21-9-6-5-7-10-21)34(17-23-24(31)11-8-12-25(23)32)27(35)18-37-22-14-19(2)28(30)20(3)15-22/h5-12,14-15,26H,4,13,16-18H2,1-3H3,(H,33,36)
InChIKeyJKWYYKKVQRSZHS-UHFFFAOYSA-N
XLogP6.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.39
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200793
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132630548
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132631728
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100695063
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132679828
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133204411
2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618357
(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662591
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201132
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207336
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618367
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133221046

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 133200753) is 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is JKWYYKKVQRSZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrCl2N2O3/c1-4-13-33-29(36)26(16-21-9-6-5-7-10-21)34(17-23-24(31)11-8-12-25(23)32)27(35)18-37-22-14-19(2)28(30)20(3)15-22/h5-12,14-15,26H,4,13,16-18H2,1-3H3,(H,33,36).
What are the key properties of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 606.39 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133200753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).