2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide

C23H28BrClN2O3 — CID 132679379

IUPAC2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C23H28BrClN2O3/c1-15(22(29)26-5)27(13-16-8-6-7-9-19(16)25)21(28)14-30-20-11-10-17(12-18(20)24)23(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,26,29)
InChIKeyBYMKEANLTBXBHP-UHFFFAOYSA-N
MW495.85 g/mol
LogP4.94
Rot. Bonds7

About 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132679379) has the molecular formula C23H28BrClN2O3 and a molecular weight of 495.85 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132679379
Molecular FormulaC23H28BrClN2O3
Molecular Weight495.85 g/mol
Exact Mass494.10
IUPAC Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C23H28BrClN2O3/c1-15(22(29)26-5)27(13-16-8-6-7-9-19(16)25)21(28)14-30-20-11-10-17(12-18(20)24)23(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,26,29)
InChIKeyBYMKEANLTBXBHP-UHFFFAOYSA-N
XLogP4.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.85
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132684684
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132735527
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100642342
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680320
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132730150
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632758
2-[(2-chlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-N-methylpropanamide
CID 132656883
2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132671942
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100566003
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132681342
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505287
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132679370

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 132679379) is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is BYMKEANLTBXBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O3/c1-15(22(29)26-5)27(13-16-8-6-7-9-19(16)25)21(28)14-30-20-11-10-17(12-18(20)24)23(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,26,29).
What are the key properties of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 495.85 g/mol, XLogP of 4.94, 7 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-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132679379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).