2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide

C38H42Br2N2O4 — CID 17052221

IUPAC2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)N(CCN(C(=O)COc1ccc(Br)cc1C(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H42Br2N2O4/c1-37(2,3)31-23-27(39)17-19-33(31)45-25-35(43)41(29-13-9-7-10-14-29)21-22-42(30-15-11-8-12-16-30)36(44)26-46-34-20-18-28(40)24-32(34)38(4,5)6/h7-20,23-24H,21-22,25-26H2,1-6H3
InChIKeyJTTMQGYDKHLSNH-UHFFFAOYSA-N
MW750.57 g/mol
LogP9.33
Rot. Bonds11

About 2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide

2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide (PubChem CID 17052221) has the molecular formula C38H42Br2N2O4 and a molecular weight of 750.57 g/mol. Its IUPAC name is 2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide
PubChem CID17052221
Molecular FormulaC38H42Br2N2O4
Molecular Weight750.57 g/mol
Exact Mass748.15
IUPAC Name2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)N(CCN(C(=O)COc1ccc(Br)cc1C(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C38H42Br2N2O4/c1-37(2,3)31-23-27(39)17-19-33(31)45-25-35(43)41(29-13-9-7-10-14-29)21-22-42(30-15-11-8-12-16-30)36(44)26-46-34-20-18-28(40)24-32(34)38(4,5)6/h7-20,23-24H,21-22,25-26H2,1-6H3
InChIKeyJTTMQGYDKHLSNH-UHFFFAOYSA-N
XLogP9.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.57
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 17052222
N-benzhydryl-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 19171974
2-(4-bromo-2-tert-butylphenoxy)-N-(2-ethoxyphenyl)acetamide
CID 1184481
2-(2,4-dibromophenoxy)-N-[2-[2-[2-(2,4-dibromophenoxy)acetyl]anilino]ethyl]-N-phenylacetamide
CID 22306435
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-2-phenylmethoxybenzohydrazide
CID 17051880
ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 19171971
2-(4-bromo-2-tert-butylphenoxy)-N-[(2-chlorophenyl)methyl]acetamide
CID 17194203
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-2-indol-1-ylacetohydrazide
CID 17080403
2-(4-bromo-2-tert-butylphenoxy)-N-(4-bromo-2-methylphenyl)acetamide
CID 19227918
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
2-(4-bromo-2-fluorophenoxy)-N-ethyl-N-(3-methylphenyl)acetamide
CID 47024393

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide?
The IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide (CID 17052221) is 2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide.
What is the SMILES notation for 2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide?
The canonical SMILES for 2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide is CC(C)(C)c1cc(Br)ccc1OCC(=O)N(CCN(C(=O)COc1ccc(Br)cc1C(C)(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide?
The InChIKey is JTTMQGYDKHLSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Br2N2O4/c1-37(2,3)31-23-27(39)17-19-33(31)45-25-35(43)41(29-13-9-7-10-14-29)21-22-42(30-15-11-8-12-16-30)36(44)26-46-34-20-18-28(40)24-32(34)38(4,5)6/h7-20,23-24H,21-22,25-26H2,1-6H3.
What are the key properties of 2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide?
2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide has a molecular weight of 750.57 g/mol, XLogP of 9.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide is sourced from PubChem (CID 17052221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).