N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide

C34H32Br4N2O4 — CID 4504840

IUPACN-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)N(CCN(Cc1ccccc1)C(=O)COc1c(C)cc(Br)cc1Br)Cc1ccccc1
InChIInChI=1S/C34H32Br4N2O4/c1-23-15-27(35)17-29(37)33(23)43-21-31(41)39(19-25-9-5-3-6-10-25)13-14-40(20-26-11-7-4-8-12-26)32(42)22-44-34-24(2)16-28(36)18-30(34)38/h3-12,15-18H,13-14,19-22H2,1-2H3
InChIKeyHOHGMTVMJAFAIU-UHFFFAOYSA-N
MW852.26 g/mol
LogP8.87
Rot. Bonds13

About N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide

N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide (PubChem CID 4504840) has the molecular formula C34H32Br4N2O4 and a molecular weight of 852.26 g/mol. Its IUPAC name is N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
PubChem CID4504840
Molecular FormulaC34H32Br4N2O4
Molecular Weight852.26 g/mol
Exact Mass847.91
IUPAC NameN-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)N(CCN(Cc1ccccc1)C(=O)COc1c(C)cc(Br)cc1Br)Cc1ccccc1
InChIInChI=1S/C34H32Br4N2O4/c1-23-15-27(35)17-29(37)33(23)43-21-31(41)39(19-25-9-5-3-6-10-25)13-14-40(20-26-11-7-4-8-12-26)32(42)22-44-34-24(2)16-28(36)18-30(34)38/h3-12,15-18H,13-14,19-22H2,1-2H3
InChIKeyHOHGMTVMJAFAIU-UHFFFAOYSA-N
XLogP8.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.26
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]propanamide
CID 28642354
N-benzyl-N-[2-[benzyl-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]ethyl]-2-(2-bromo-4,6-dichlorophenoxy)acetamide
CID 17096627
N-benzyl-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504132
3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 54790002
N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-chlorophenoxy)acetamide
CID 4667979
N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 17052222
2-(2,4-dibromo-6-methylphenoxy)acetate
CID 6921474
N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
CID 2934341
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
2-(2,4-dibromo-6-methylphenoxy)-N-(2-phenylmethoxyphenyl)acetamide
CID 17093492
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 3341673
N-(2-bromophenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3249849

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The IUPAC name of N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide (CID 4504840) is N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide.
What is the SMILES notation for N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The canonical SMILES for N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide is Cc1cc(Br)cc(Br)c1OCC(=O)N(CCN(Cc1ccccc1)C(=O)COc1c(C)cc(Br)cc1Br)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
The InChIKey is HOHGMTVMJAFAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Br4N2O4/c1-23-15-27(35)17-29(37)33(23)43-21-31(41)39(19-25-9-5-3-6-10-25)13-14-40(20-26-11-7-4-8-12-26)32(42)22-44-34-24(2)16-28(36)18-30(34)38/h3-12,15-18H,13-14,19-22H2,1-2H3.
What are the key properties of N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide?
N-benzyl-N-[2-[benzyl-[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide has a molecular weight of 852.26 g/mol, XLogP of 8.87, 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-(2,4-dibromo-6-methylphenoxy)acetyl]amino]ethyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide is sourced from PubChem (CID 4504840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).