(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

C23H27BrCl2N2O3 — CID 100587981

IUPAC(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C23H27BrCl2N2O3/c1-4-10-27-23(30)21(5-2)28(13-16-6-7-17(25)12-20(16)26)22(29)14-31-18-8-9-19(24)15(3)11-18/h6-9,11-12,21H,4-5,10,13-14H2,1-3H3,(H,27,30)/t21-/m1/s1
InChIKeyZHGDAJPNBOIZQV-OAQYLSRUSA-N
MW530.29 g/mol
LogP5.78
Rot. Bonds10

About (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100587981) has the molecular formula C23H27BrCl2N2O3 and a molecular weight of 530.29 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100587981
Molecular FormulaC23H27BrCl2N2O3
Molecular Weight530.29 g/mol
Exact Mass528.06
IUPAC Name(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C23H27BrCl2N2O3/c1-4-10-27-23(30)21(5-2)28(13-16-6-7-17(25)12-20(16)26)22(29)14-31-18-8-9-19(24)15(3)11-18/h6-9,11-12,21H,4-5,10,13-14H2,1-3H3,(H,27,30)/t21-/m1/s1
InChIKeyZHGDAJPNBOIZQV-OAQYLSRUSA-N
XLogP5.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.29
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100588010
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100722436
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132679397
2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132676634
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548036
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132675451
(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541240
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621977
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100568962
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100589584
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100722901
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132669206

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide (CID 100587981) is (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is ZHGDAJPNBOIZQV-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27BrCl2N2O3/c1-4-10-27-23(30)21(5-2)28(13-16-6-7-17(25)12-20(16)26)22(29)14-31-18-8-9-19(24)15(3)11-18/h6-9,11-12,21H,4-5,10,13-14H2,1-3H3,(H,27,30)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 530.29 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100587981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).