N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide

C40H46Br2N2O4 — CID 17052222

IUPACN-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)N(CCN(Cc1ccccc1)C(=O)COc1ccc(Br)cc1C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C40H46Br2N2O4/c1-39(2,3)33-23-31(41)17-19-35(33)47-27-37(45)43(25-29-13-9-7-10-14-29)21-22-44(26-30-15-11-8-12-16-30)38(46)28-48-36-20-18-32(42)24-34(36)40(4,5)6/h7-20,23-24H,21-22,25-28H2,1-6H3
InChIKeySBGFRRMLZPDJRB-UHFFFAOYSA-N
MW778.63 g/mol
LogP9.32
Rot. Bonds13

About N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide

N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide (PubChem CID 17052222) has the molecular formula C40H46Br2N2O4 and a molecular weight of 778.63 g/mol. Its IUPAC name is N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
PubChem CID17052222
Molecular FormulaC40H46Br2N2O4
Molecular Weight778.63 g/mol
Exact Mass776.18
IUPAC NameN-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)N(CCN(Cc1ccccc1)C(=O)COc1ccc(Br)cc1C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C40H46Br2N2O4/c1-39(2,3)33-23-31(41)17-19-35(33)47-27-37(45)43(25-29-13-9-7-10-14-29)21-22-44(26-30-15-11-8-12-16-30)38(46)28-48-36-20-18-32(42)24-34(36)40(4,5)6/h7-20,23-24H,21-22,25-28H2,1-6H3
InChIKeySBGFRRMLZPDJRB-UHFFFAOYSA-N
XLogP9.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.63
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-tert-butylphenoxy)-N-[2-(N-[2-(4-bromo-2-tert-butylphenoxy)acetyl]anilino)ethyl]-N-phenylacetamide
CID 17052221
N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-chlorophenoxy)acetamide
CID 4667979
3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 28642601
N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17190037
N-benzyl-2-(2,4-dibromophenoxy)-N-methylacetamide
CID 2632781
N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504840
N-benzhydryl-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 19171974
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-2-phenylmethoxybenzohydrazide
CID 17051880
2-(4-bromo-2-tert-butylphenoxy)-N-(2-ethoxyphenyl)acetamide
CID 1184481
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596
4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 17196833
N-benzyl-N-[2-[benzyl-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]ethyl]-2-(2-bromo-4,6-dichlorophenoxy)acetamide
CID 17096627

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide?
The IUPAC name of N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide (CID 17052222) is N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide.
What is the SMILES notation for N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide?
The canonical SMILES for N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide is CC(C)(C)c1cc(Br)ccc1OCC(=O)N(CCN(Cc1ccccc1)C(=O)COc1ccc(Br)cc1C(C)(C)C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide?
The InChIKey is SBGFRRMLZPDJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Br2N2O4/c1-39(2,3)33-23-31(41)17-19-35(33)47-27-37(45)43(25-29-13-9-7-10-14-29)21-22-44(26-30-15-11-8-12-16-30)38(46)28-48-36-20-18-32(42)24-34(36)40(4,5)6/h7-20,23-24H,21-22,25-28H2,1-6H3.
What are the key properties of N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide?
N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide has a molecular weight of 778.63 g/mol, XLogP of 9.32, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide is sourced from PubChem (CID 17052222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).