2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C26H34Br2N2O3 — CID 133211816

IUPAC2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C26H34Br2N2O3/c1-17(2)14-29-25(32)18(3)30(15-19-7-10-21(27)11-8-19)24(31)16-33-23-12-9-20(13-22(23)28)26(4,5)6/h7-13,17-18H,14-16H2,1-6H3,(H,29,32)
InChIKeyNOLQTINKJVHQPP-UHFFFAOYSA-N
MW582.38 g/mol
LogP6.08
Rot. Bonds9

About 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133211816) has the molecular formula C26H34Br2N2O3 and a molecular weight of 582.38 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID133211816
Molecular FormulaC26H34Br2N2O3
Molecular Weight582.38 g/mol
Exact Mass580.09
IUPAC Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C26H34Br2N2O3/c1-17(2)14-29-25(32)18(3)30(15-19-7-10-21(27)11-8-19)24(31)16-33-23-12-9-20(13-22(23)28)26(4,5)6/h7-13,17-18H,14-16H2,1-6H3,(H,29,32)
InChIKeyNOLQTINKJVHQPP-UHFFFAOYSA-N
XLogP6.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.38
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132629898
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100734988
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132730150
2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132943941
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132729931
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132735532
2-[benzyl-[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132723803
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527125
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100570443
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100735114
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100546881
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100642342

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 133211816) is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is NOLQTINKJVHQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Br2N2O3/c1-17(2)14-29-25(32)18(3)30(15-19-7-10-21(27)11-8-19)24(31)16-33-23-12-9-20(13-22(23)28)26(4,5)6/h7-13,17-18H,14-16H2,1-6H3,(H,29,32).
What are the key properties of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 582.38 g/mol, XLogP of 6.08, 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]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 133211816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).