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

C25H32Br2N2O3 — CID 132629898

IUPAC2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C25H32Br2N2O3/c1-6-13-28-24(31)17(2)29(15-18-7-10-20(26)11-8-18)23(30)16-32-22-12-9-19(14-21(22)27)25(3,4)5/h7-12,14,17H,6,13,15-16H2,1-5H3,(H,28,31)
InChIKeyVHMQTGQWPFLUBZ-UHFFFAOYSA-N
MW568.35 g/mol
LogP5.83
Rot. Bonds9

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

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132629898) has the molecular formula C25H32Br2N2O3 and a molecular weight of 568.35 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132629898
Molecular FormulaC25H32Br2N2O3
Molecular Weight568.35 g/mol
Exact Mass566.08
IUPAC Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C25H32Br2N2O3/c1-6-13-28-24(31)17(2)29(15-18-7-10-20(26)11-8-18)23(30)16-32-22-12-9-19(14-21(22)27)25(3,4)5/h7-12,14,17H,6,13,15-16H2,1-5H3,(H,28,31)
InChIKeyVHMQTGQWPFLUBZ-UHFFFAOYSA-N
XLogP5.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.35
LogP ≤ 55.83
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-(2-methylpropyl)propanamide
CID 133211816
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132735532
2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132943941
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100570443
(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]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154263
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132624049
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100734988
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100564250
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132677318
(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-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-propylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide (CID 132629898) is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=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-propylpropanamide?
The InChIKey is VHMQTGQWPFLUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Br2N2O3/c1-6-13-28-24(31)17(2)29(15-18-7-10-20(26)11-8-18)23(30)16-32-22-12-9-19(14-21(22)27)25(3,4)5/h7-12,14,17H,6,13,15-16H2,1-5H3,(H,28,31).
What are the key properties of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 568.35 g/mol, XLogP of 5.83, 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-propylpropanamide is sourced from PubChem (CID 132629898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).