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

C26H34BrClN2O3 — CID 132735527

IUPAC2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C26H34BrClN2O3/c1-7-17(2)29-25(32)18(3)30(15-19-10-8-9-11-22(19)28)24(31)16-33-23-13-12-20(14-21(23)27)26(4,5)6/h8-14,17-18H,7,15-16H2,1-6H3,(H,29,32)
InChIKeyLRHDVGJYYWFNJN-UHFFFAOYSA-N
MW537.93 g/mol
LogP6.11
Rot. Bonds9

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

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132735527) has the molecular formula C26H34BrClN2O3 and a molecular weight of 537.93 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID132735527
Molecular FormulaC26H34BrClN2O3
Molecular Weight537.93 g/mol
Exact Mass536.14
IUPAC Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C26H34BrClN2O3/c1-7-17(2)29-25(32)18(3)30(15-19-10-8-9-11-22(19)28)24(31)16-33-23-13-12-20(14-21(23)27)26(4,5)6/h8-14,17-18H,7,15-16H2,1-6H3,(H,29,32)
InChIKeyLRHDVGJYYWFNJN-UHFFFAOYSA-N
XLogP6.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.93
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132679379
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564250
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100555943
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100546881
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680320
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]propanamide
CID 132708513
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100674435
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132679370
(2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649352
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide
CID 100555874
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132684684
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100583364

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132735527) is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=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-butan-2-ylpropanamide?
The InChIKey is LRHDVGJYYWFNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrClN2O3/c1-7-17(2)29-25(32)18(3)30(15-19-10-8-9-11-22(19)28)24(31)16-33-23-13-12-20(14-21(23)27)26(4,5)6/h8-14,17-18H,7,15-16H2,1-6H3,(H,29,32).
What are the key properties of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 537.93 g/mol, XLogP of 6.11, 9 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-butan-2-ylpropanamide is sourced from PubChem (CID 132735527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).