2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C25H31BrCl2N2O3 — CID 132740490

IUPAC2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)C(CC)C(=O)NCC(C)C)c(Br)c1
InChIInChI=1S/C25H31BrCl2N2O3/c1-5-17-7-10-23(20(26)11-17)33-15-24(31)30(14-18-8-9-19(27)12-21(18)28)22(6-2)25(32)29-13-16(3)4/h7-12,16,22H,5-6,13-15H2,1-4H3,(H,29,32)
InChIKeyOYONKJZZOARHRU-UHFFFAOYSA-N
MW558.34 g/mol
LogP6.28
Rot. Bonds11

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

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132740490) has the molecular formula C25H31BrCl2N2O3 and a molecular weight of 558.34 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132740490
Molecular FormulaC25H31BrCl2N2O3
Molecular Weight558.34 g/mol
Exact Mass556.09
IUPAC Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)C(CC)C(=O)NCC(C)C)c(Br)c1
InChIInChI=1S/C25H31BrCl2N2O3/c1-5-17-7-10-23(20(26)11-17)33-15-24(31)30(14-18-8-9-19(27)12-21(18)28)22(6-2)25(32)29-13-16(3)4/h7-12,16,22H,5-6,13-15H2,1-4H3,(H,29,32)
InChIKeyOYONKJZZOARHRU-UHFFFAOYSA-N
XLogP6.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.34
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132744022
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100501404
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132741874
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132986177
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259534
2-[(2,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-(2-methylpropyl)butanamide
CID 132947361
2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132986192
2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132720995
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100722618
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132730775
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251152
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132729931

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132740490) is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)C(CC)C(=O)NCC(C)C)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is OYONKJZZOARHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrCl2N2O3/c1-5-17-7-10-23(20(26)11-17)33-15-24(31)30(14-18-8-9-19(27)12-21(18)28)22(6-2)25(32)29-13-16(3)4/h7-12,16,22H,5-6,13-15H2,1-4H3,(H,29,32).
What are the key properties of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 558.34 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132740490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).