3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide

C29H25BrN2O3 — CID 17222016

IUPAC3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
SMILESCCN(C(=O)c1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)c1)c1ccccc1
InChIInChI=1S/C29H25BrN2O3/c1-2-32(25-14-7-4-8-15-25)29(34)23-12-9-13-24(18-23)31-28(33)20-35-27-17-16-22(19-26(27)30)21-10-5-3-6-11-21/h3-19H,2,20H2,1H3,(H,31,33)
InChIKeyIADUAOBTOSMKSD-UHFFFAOYSA-N
MW529.43 g/mol
LogP6.80
Rot. Bonds8

About 3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide

3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide (PubChem CID 17222016) has the molecular formula C29H25BrN2O3 and a molecular weight of 529.43 g/mol. Its IUPAC name is 3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
PubChem CID17222016
Molecular FormulaC29H25BrN2O3
Molecular Weight529.43 g/mol
Exact Mass528.10
IUPAC Name3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
SMILESCCN(C(=O)c1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)c1)c1ccccc1
InChIInChI=1S/C29H25BrN2O3/c1-2-32(25-14-7-4-8-15-25)29(34)23-12-9-13-24(18-23)31-28(33)20-35-27-17-16-22(19-26(27)30)21-10-5-3-6-11-21/h3-19H,2,20H2,1H3,(H,31,33)
InChIKeyIADUAOBTOSMKSD-UHFFFAOYSA-N
XLogP6.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17221948
3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethylbenzamide
CID 17230760
3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17221916
N-[3-[acetyl(methyl)amino]phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 46761925
3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17221937
N-[3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231401
N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235437
2-(2-bromo-4-phenylphenoxy)-N-[3-(2-methoxyethoxy)phenyl]acetamide
CID 17169893
2-(2-bromo-4-phenylphenoxy)-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 28637588
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222187
3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-(3-chloro-4-fluorophenyl)benzamide
CID 43877944
2-(2-bromo-4-phenylphenoxy)-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 4960656

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide?
The IUPAC name of 3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide (CID 17222016) is 3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide.
What is the SMILES notation for 3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide?
The canonical SMILES for 3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide is CCN(C(=O)c1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)c1)c1ccccc1.
What is the InChIKey of 3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide?
The InChIKey is IADUAOBTOSMKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN2O3/c1-2-32(25-14-7-4-8-15-25)29(34)23-12-9-13-24(18-23)31-28(33)20-35-27-17-16-22(19-26(27)30)21-10-5-3-6-11-21/h3-19H,2,20H2,1H3,(H,31,33).
What are the key properties of 3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide?
3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide has a molecular weight of 529.43 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide is sourced from PubChem (CID 17222016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).