(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C25H33BrN2O3 — CID 100513584

IUPAC(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C25H33BrN2O3/c1-5-23(25(30)27-16-18(2)3)28(14-13-20-9-7-6-8-10-20)24(29)17-31-21-11-12-22(26)19(4)15-21/h6-12,15,18,23H,5,13-14,16-17H2,1-4H3,(H,27,30)/t23-/m1/s1
InChIKeyDJNKIWVRYBCICZ-HSZRJFAPSA-N
MW489.45 g/mol
LogP4.76
Rot. Bonds11

About (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100513584) has the molecular formula C25H33BrN2O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100513584
Molecular FormulaC25H33BrN2O3
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC Name(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C25H33BrN2O3/c1-5-23(25(30)27-16-18(2)3)28(14-13-20-9-7-6-8-10-20)24(29)17-31-21-11-12-22(26)19(4)15-21/h6-12,15,18,23H,5,13-14,16-17H2,1-4H3,(H,27,30)/t23-/m1/s1
InChIKeyDJNKIWVRYBCICZ-HSZRJFAPSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132723771
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635163
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132723773
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513778
(2S)-2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513555
(2R)-2-[[2-(3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515131
(2R)-2-[[2-(4-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515152
2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132731767
(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541240
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520276
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100512646
(2R)-N-(2-methylpropyl)-2-[2-phenylethyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 100515257

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100513584) is (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is DJNKIWVRYBCICZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33BrN2O3/c1-5-23(25(30)27-16-18(2)3)28(14-13-20-9-7-6-8-10-20)24(29)17-31-21-11-12-22(26)19(4)15-21/h6-12,15,18,23H,5,13-14,16-17H2,1-4H3,(H,27,30)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 489.45 g/mol, XLogP of 4.76, 11 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-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100513584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).