2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide

C24H30Br2N2O3 — CID 133226649

IUPAC2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)CC)c(Br)c1
InChIInChI=1S/C24H30Br2N2O3/c1-5-16(3)27-24(30)17(4)28(14-19-7-10-20(25)11-8-19)23(29)15-31-22-12-9-18(6-2)13-21(22)26/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,27,30)
InChIKeyJUUPTBBZKAVVKN-UHFFFAOYSA-N
MW554.32 g/mol
LogP5.48
Rot. Bonds10

About 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 133226649) has the molecular formula C24H30Br2N2O3 and a molecular weight of 554.32 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID133226649
Molecular FormulaC24H30Br2N2O3
Molecular Weight554.32 g/mol
Exact Mass552.06
IUPAC Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)CC)c(Br)c1
InChIInChI=1S/C24H30Br2N2O3/c1-5-16(3)27-24(30)17(4)28(14-19-7-10-20(25)11-8-19)23(29)15-31-22-12-9-18(6-2)13-21(22)26/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,27,30)
InChIKeyJUUPTBBZKAVVKN-UHFFFAOYSA-N
XLogP5.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.32
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100734988
(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
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564487
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564508
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564494
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132726304
(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-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132947080
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564250
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100619128
2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133195022

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 133226649) is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide is CCc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)C(C)C(=O)NC(C)CC)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is JUUPTBBZKAVVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Br2N2O3/c1-5-16(3)27-24(30)17(4)28(14-19-7-10-20(25)11-8-19)23(29)15-31-22-12-9-18(6-2)13-21(22)26/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,27,30).
What are the key properties of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 554.32 g/mol, XLogP of 5.48, 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-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133226649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).