(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide

C24H29BrCl2N2O3 — CID 100601927

IUPAC(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1Br
InChIInChI=1S/C24H29BrCl2N2O3/c1-4-12-28-24(31)21(6-3)29(14-17-19(26)8-7-9-20(17)27)23(30)15-32-22-11-10-16(5-2)13-18(22)25/h7-11,13,21H,4-6,12,14-15H2,1-3H3,(H,28,31)/t21-/m1/s1
InChIKeyYJFVIFOQVRICSW-OAQYLSRUSA-N
MW544.32 g/mol
LogP6.03
Rot. Bonds11

About (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100601927) has the molecular formula C24H29BrCl2N2O3 and a molecular weight of 544.32 g/mol. Its IUPAC name is (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100601927
Molecular FormulaC24H29BrCl2N2O3
Molecular Weight544.32 g/mol
Exact Mass542.07
IUPAC Name(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1Br
InChIInChI=1S/C24H29BrCl2N2O3/c1-4-12-28-24(31)21(6-3)29(14-17-19(26)8-7-9-20(17)27)23(30)15-32-22-11-10-16(5-2)13-18(22)25/h7-11,13,21H,4-6,12,14-15H2,1-3H3,(H,28,31)/t21-/m1/s1
InChIKeyYJFVIFOQVRICSW-OAQYLSRUSA-N
XLogP6.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.32
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide with MolForge

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Related Compounds

(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581840
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132741879
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596406
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100709353
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678173
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132677352
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260216
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132726265
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132679828
(2R)-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-propylbutanamide
CID 100602033
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132730780
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100661957

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 100601927) is (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(CC)cc1Br.
What is the InChIKey of (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is YJFVIFOQVRICSW-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29BrCl2N2O3/c1-4-12-28-24(31)21(6-3)29(14-17-19(26)8-7-9-20(17)27)23(30)15-32-22-11-10-16(5-2)13-18(22)25/h7-11,13,21H,4-6,12,14-15H2,1-3H3,(H,28,31)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 544.32 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100601927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).