(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C26H26BrClN2O3 — CID 100689334

IUPAC(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C26H26BrClN2O3/c1-18-8-10-20(11-9-18)16-30(23(26(32)29-2)14-19-6-4-3-5-7-19)25(31)17-33-24-13-12-21(27)15-22(24)28/h3-13,15,23H,14,16-17H2,1-2H3,(H,29,32)/t23-/m1/s1
InChIKeyJARLPSZSPXOXFJ-HSZRJFAPSA-N
MW529.86 g/mol
LogP5.18
Rot. Bonds9

About (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100689334) has the molecular formula C26H26BrClN2O3 and a molecular weight of 529.86 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100689334
Molecular FormulaC26H26BrClN2O3
Molecular Weight529.86 g/mol
Exact Mass528.08
IUPAC Name(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C26H26BrClN2O3/c1-18-8-10-20(11-9-18)16-30(23(26(32)29-2)14-19-6-4-3-5-7-19)25(31)17-33-24-13-12-21(27)15-22(24)28/h3-13,15,23H,14,16-17H2,1-2H3,(H,29,32)/t23-/m1/s1
InChIKeyJARLPSZSPXOXFJ-HSZRJFAPSA-N
XLogP5.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.86
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100682815
2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132627022
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100689050
2-[(4-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132621594
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132612145
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100689118
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132624727
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614761
(2R)-2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100566219
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132626111
2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133196125
2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132619232

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100689334) is (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is JARLPSZSPXOXFJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26BrClN2O3/c1-18-8-10-20(11-9-18)16-30(23(26(32)29-2)14-19-6-4-3-5-7-19)25(31)17-33-24-13-12-21(27)15-22(24)28/h3-13,15,23H,14,16-17H2,1-2H3,(H,29,32)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 529.86 g/mol, XLogP of 5.18, 9 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-2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100689334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).