N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide

C40H46Br2N2O4 — CID 17190037

IUPACN-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
SMILESCCC(C)c1ccc(OCC(=O)N(CCN(Cc2ccccc2)C(=O)COc2ccc(C(C)CC)cc2Br)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C40H46Br2N2O4/c1-5-29(3)33-17-19-37(35(41)23-33)47-27-39(45)43(25-31-13-9-7-10-14-31)21-22-44(26-32-15-11-8-12-16-32)40(46)28-48-38-20-18-34(24-36(38)42)30(4)6-2/h7-20,23-24,29-30H,5-6,21-22,25-28H2,1-4H3
InChIKeyRZCWRNHCNBBWMB-UHFFFAOYSA-N
MW778.63 g/mol
LogP9.75
Rot. Bonds17

About N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide

N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide (PubChem CID 17190037) has the molecular formula C40H46Br2N2O4 and a molecular weight of 778.63 g/mol. Its IUPAC name is N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
PubChem CID17190037
Molecular FormulaC40H46Br2N2O4
Molecular Weight778.63 g/mol
Exact Mass776.18
IUPAC NameN-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
SMILESCCC(C)c1ccc(OCC(=O)N(CCN(Cc2ccccc2)C(=O)COc2ccc(C(C)CC)cc2Br)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C40H46Br2N2O4/c1-5-29(3)33-17-19-37(35(41)23-33)47-27-39(45)43(25-31-13-9-7-10-14-31)21-22-44(26-32-15-11-8-12-16-32)40(46)28-48-38-20-18-34(24-36(38)42)30(4)6-2/h7-20,23-24,29-30H,5-6,21-22,25-28H2,1-4H3
InChIKeyRZCWRNHCNBBWMB-UHFFFAOYSA-N
XLogP9.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.63
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-chlorophenoxy)acetamide
CID 4667979
(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 17187839
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 17230322
2-(2-bromo-4-butan-2-ylphenoxy)-N-(2-bromophenyl)acetamide
CID 17189524
N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 17052222
2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226978
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 17189667
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17189648
3-[benzyl-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 28642601
1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-butan-2-ylphenoxy)ethanone
CID 17189574
N-benzyl-2-(2,4-dibromophenoxy)-N-methylacetamide
CID 2632781

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide?
The IUPAC name of 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) is N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide?
The canonical SMILES for N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide is CCC(C)c1ccc(OCC(=O)N(CCN(Cc2ccccc2)C(=O)COc2ccc(C(C)CC)cc2Br)Cc2ccccc2)c(Br)c1.
What is the InChIKey of N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide?
The InChIKey is RZCWRNHCNBBWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Br2N2O4/c1-5-29(3)33-17-19-37(35(41)23-33)47-27-39(45)43(25-31-13-9-7-10-14-31)21-22-44(26-32-15-11-8-12-16-32)40(46)28-48-38-20-18-34(24-36(38)42)30(4)6-2/h7-20,23-24,29-30H,5-6,21-22,25-28H2,1-4H3.
What are the key properties of N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide?
N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide has a molecular weight of 778.63 g/mol, XLogP of 9.75, 17 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-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide is sourced from PubChem (CID 17190037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).