2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide

C26H35BrN2O3 — CID 132726304

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C26H35BrN2O3/c1-7-19(5)28-26(31)20(6)29(15-21-10-8-18(4)9-11-21)25(30)16-32-24-13-12-22(17(2)3)14-23(24)27/h8-14,17,19-20H,7,15-16H2,1-6H3,(H,28,31)
InChIKeyXKNZSIOBIFPMTJ-UHFFFAOYSA-N
MW503.48 g/mol
LogP5.59
Rot. Bonds10

About 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132726304) has the molecular formula C26H35BrN2O3 and a molecular weight of 503.48 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID132726304
Molecular FormulaC26H35BrN2O3
Molecular Weight503.48 g/mol
Exact Mass502.18
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C26H35BrN2O3/c1-7-19(5)28-26(31)20(6)29(15-21-10-8-18(4)9-11-21)25(30)16-32-24-13-12-22(17(2)3)14-23(24)27/h8-14,17,19-20H,7,15-16H2,1-6H3,(H,28,31)
InChIKeyXKNZSIOBIFPMTJ-UHFFFAOYSA-N
XLogP5.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100619128
(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-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227973
2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133195022
N-butan-2-yl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132707005
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226649
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564101
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100667705
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100547183
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100719323
2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226978
(2R)-2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 100652558

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132726304) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is XKNZSIOBIFPMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2O3/c1-7-19(5)28-26(31)20(6)29(15-21-10-8-18(4)9-11-21)25(30)16-32-24-13-12-22(17(2)3)14-23(24)27/h8-14,17,19-20H,7,15-16H2,1-6H3,(H,28,31).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 503.48 g/mol, XLogP of 5.59, 10 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-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132726304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).