2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide

C27H37BrN2O4 — CID 132734365

IUPAC2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2Br)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H37BrN2O4/c1-18(25(32)29-27(5,6)7)30(16-19-10-9-11-21(14-19)33-8)24(31)17-34-23-13-12-20(15-22(23)28)26(2,3)4/h9-15,18H,16-17H2,1-8H3,(H,29,32)
InChIKeyCQANAUNIJQCBBI-UHFFFAOYSA-N
MW533.51 g/mol
LogP5.47
Rot. Bonds8

About 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 132734365) has the molecular formula C27H37BrN2O4 and a molecular weight of 533.51 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID132734365
Molecular FormulaC27H37BrN2O4
Molecular Weight533.51 g/mol
Exact Mass532.19
IUPAC Name2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2Br)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H37BrN2O4/c1-18(25(32)29-27(5,6)7)30(16-19-10-9-11-21(14-19)33-8)24(31)17-34-23-13-12-20(15-22(23)28)26(2,3)4/h9-15,18H,16-17H2,1-8H3,(H,29,32)
InChIKeyCQANAUNIJQCBBI-UHFFFAOYSA-N
XLogP5.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549355
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609609
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100642342
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]propanamide
CID 132714222
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680323
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132728782
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714343
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100711383
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100570443
2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132943941
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133233662
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132672100

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide (CID 132734365) is 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide is COc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2Br)C(C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is CQANAUNIJQCBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN2O4/c1-18(25(32)29-27(5,6)7)30(16-19-10-9-11-21(14-19)33-8)24(31)17-34-23-13-12-20(15-22(23)28)26(2,3)4/h9-15,18H,16-17H2,1-8H3,(H,29,32).
What are the key properties of 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 533.51 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132734365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).