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

C25H25BrN2O3 — CID 17189283

IUPAC3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C25H25BrN2O3/c1-17(2)24(29)27-20-9-6-10-21(16-20)28-25(30)19-11-12-23(22(26)15-19)31-14-13-18-7-4-3-5-8-18/h3-12,15-17H,13-14H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyIVYMVNBJWURROC-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.92
Rot. Bonds8

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

3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17189283) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is 3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide
PubChem CID17189283
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC Name3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C25H25BrN2O3/c1-17(2)24(29)27-20-9-6-10-21(16-20)28-25(30)19-11-12-23(22(26)15-19)31-14-13-18-7-4-3-5-8-18/h3-12,15-17H,13-14H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyIVYMVNBJWURROC-UHFFFAOYSA-N
XLogP5.92
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 ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetamidophenyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17189867
3-bromo-N-[3-(phenylcarbamoyl)phenyl]-4-(2-phenylethoxy)benzamide
CID 54781131
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
3-bromo-4-hexoxy-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 17189252
3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide
CID 17072702
3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 17235626
N-(3-benzamidophenyl)-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17234914
3-bromo-N-[4-(2-phenylethoxy)phenyl]-4-propoxybenzamide
CID 17067040
3-bromo-4-(2-phenylethoxy)-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 17072789
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067024
3-bromo-N-naphthalen-1-yl-4-(2-phenylethoxy)benzamide
CID 17072631
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide (CID 17189283) is 3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide is CC(C)C(=O)Nc1cccc(NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is IVYMVNBJWURROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-17(2)24(29)27-20-9-6-10-21(16-20)28-25(30)19-11-12-23(22(26)15-19)31-14-13-18-7-4-3-5-8-18/h3-12,15-17H,13-14H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 481.39 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17189283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).