3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide

C25H25BrN2O3 — CID 17072789

IUPAC3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C25H25BrN2O3/c1-17(2)27-25(30)20-10-6-7-11-22(20)28-24(29)19-12-13-23(21(26)16-19)31-15-14-18-8-4-3-5-9-18/h3-13,16-17H,14-15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyRXHHPMUCSMUKRK-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.46
Rot. Bonds8

About 3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide

3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide (PubChem CID 17072789) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is 3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
PubChem CID17072789
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC Name3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C25H25BrN2O3/c1-17(2)27-25(30)20-10-6-7-11-22(20)28-24(29)19-12-13-23(21(26)16-19)31-15-14-18-8-4-3-5-9-18/h3-13,16-17H,14-15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyRXHHPMUCSMUKRK-UHFFFAOYSA-N
XLogP5.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(2-phenylethoxy)-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 17072791
3-bromo-4-(2-methoxyethoxy)-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 17356398
3-bromo-N-naphthalen-1-yl-4-(2-phenylethoxy)benzamide
CID 17072631
N-[2-(benzylcarbamoyl)phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356400
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
3-bromo-N-[2-(butan-2-ylcarbamoyl)phenyl]-4-ethoxybenzamide
CID 17151300
3-bromo-4-(2-methoxyethoxy)-N-[2-(phenylcarbamoyl)phenyl]benzamide
CID 17356314
3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131491
3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide
CID 17189283
3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide
CID 17131493
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide (CID 17072789) is 3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide is CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide?
The InChIKey is RXHHPMUCSMUKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-17(2)27-25(30)20-10-6-7-11-22(20)28-24(29)19-12-13-23(21(26)16-19)31-15-14-18-8-4-3-5-9-18/h3-13,16-17H,14-15H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide?
3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide has a molecular weight of 481.39 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 17072789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).