(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

C23H27BrCl2N2O3 — CID 100501404

IUPAC(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(CC)cc1Br
InChIInChI=1S/C23H27BrCl2N2O3/c1-4-10-27-23(30)15(3)28(13-17-7-8-18(25)12-20(17)26)22(29)14-31-21-9-6-16(5-2)11-19(21)24/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3,(H,27,30)/t15-/m0/s1
InChIKeyWXTNEVFCZVASJV-HNNXBMFYSA-N
MW530.29 g/mol
LogP5.64
Rot. Bonds10

About (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100501404) has the molecular formula C23H27BrCl2N2O3 and a molecular weight of 530.29 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID100501404
Molecular FormulaC23H27BrCl2N2O3
Molecular Weight530.29 g/mol
Exact Mass528.06
IUPAC Name(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(CC)cc1Br
InChIInChI=1S/C23H27BrCl2N2O3/c1-4-10-27-23(30)15(3)28(13-17-7-8-18(25)12-20(17)26)22(29)14-31-21-9-6-16(5-2)11-19(21)24/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3,(H,27,30)/t15-/m0/s1
InChIKeyWXTNEVFCZVASJV-HNNXBMFYSA-N
XLogP5.64
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 ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide with MolForge

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Related Compounds

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132684676
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100508109
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132683424
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132677318
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132740490
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132677319
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132617538
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619665
2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-propylpropanamide
CID 132675692
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685596
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132679370
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100674435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 100501404) is (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(CC)cc1Br.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is WXTNEVFCZVASJV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27BrCl2N2O3/c1-4-10-27-23(30)15(3)28(13-17-7-8-18(25)12-20(17)26)22(29)14-31-21-9-6-16(5-2)11-19(21)24/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3,(H,27,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 530.29 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100501404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).