N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide

C38H34BrN3O3 — CID 4960737

IUPACN-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C38H34BrN3O3/c39-33-26-31(28-12-4-1-5-13-28)20-21-35(33)45-27-36(43)40-34-19-11-10-18-32(34)38(44)42-24-22-41(23-25-42)37(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-21,26,37H,22-25,27H2,(H,40,43)
InChIKeyLMTNKOYSTUPJGV-UHFFFAOYSA-N
MW660.61 g/mol
LogP7.68
Rot. Bonds9

About N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide

N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide (PubChem CID 4960737) has the molecular formula C38H34BrN3O3 and a molecular weight of 660.61 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
PubChem CID4960737
Molecular FormulaC38H34BrN3O3
Molecular Weight660.61 g/mol
Exact Mass659.18
IUPAC NameN-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C38H34BrN3O3/c39-33-26-31(28-12-4-1-5-13-28)20-21-35(33)45-27-36(43)40-34-19-11-10-18-32(34)38(44)42-24-22-41(23-25-42)37(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-21,26,37H,22-25,27H2,(H,40,43)
InChIKeyLMTNKOYSTUPJGV-UHFFFAOYSA-N
XLogP7.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.61
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-phenylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 4960710
2-(2-bromo-4-phenylphenoxy)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 4960724
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 4960734
2-(2-bromo-4-ethylphenoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 4932497
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
CID 17352331
2-(2-bromo-4-phenylphenoxy)-N-(2-fluorophenyl)acetamide
CID 4960694
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339758
2-(2-bromo-4-methylphenoxy)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 4939411
N-[2-(azepane-1-carbonyl)phenyl]-2-(4-bromo-2-chlorophenoxy)acetamide
CID 4937939
2-(2-bromo-4-phenylphenoxy)-N-(2-prop-2-enoxyphenyl)acetamide
CID 17098032
2-(2-bromo-4-phenylphenoxy)-N-[4-(morpholine-4-carbonyl)phenyl]acetamide
CID 17194781
2-(2-bromo-4-phenylphenoxy)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
CID 17130961

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide (CID 4960737) is N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide is O=C(COc1ccc(-c2ccccc2)cc1Br)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide?
The InChIKey is LMTNKOYSTUPJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34BrN3O3/c39-33-26-31(28-12-4-1-5-13-28)20-21-35(33)45-27-36(43)40-34-19-11-10-18-32(34)38(44)42-24-22-41(23-25-42)37(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-21,26,37H,22-25,27H2,(H,40,43).
What are the key properties of N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide?
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide has a molecular weight of 660.61 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide is sourced from PubChem (CID 4960737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).