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

C21H18BrNO2 — CID 54790774

IUPAC3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OCCc2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H18BrNO2/c22-18-8-4-7-17(15-18)21(24)23-19-9-11-20(12-10-19)25-14-13-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H,23,24)
InChIKeyZVPVKDVKNGNRKR-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.32
Rot. Bonds6

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

3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide (PubChem CID 54790774) has the molecular formula C21H18BrNO2 and a molecular weight of 396.28 g/mol. Its IUPAC name is 3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide
PubChem CID54790774
Molecular FormulaC21H18BrNO2
Molecular Weight396.28 g/mol
Exact Mass395.05
IUPAC Name3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OCCc2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H18BrNO2/c22-18-8-4-7-17(15-18)21(24)23-19-9-11-20(12-10-19)25-14-13-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H,23,24)
InChIKeyZVPVKDVKNGNRKR-UHFFFAOYSA-N
XLogP5.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[4-(2-phenylethoxy)phenyl]-4-propoxybenzamide
CID 17067040
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067024
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999
3-(2-methylpropoxy)-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17140363
N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130114
N-[4-(butanoylamino)phenyl]-3-(2-phenylethoxy)benzamide
CID 17202577
3-bromo-N-[3-(phenylcarbamoyl)phenyl]-4-(2-phenylethoxy)benzamide
CID 54781131
3-bromo-N-[4-(4-ethoxyphenoxy)phenyl]benzamide
CID 7925302
N-naphthalen-2-yl-3-(2-phenylethoxy)benzamide
CID 17232036
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
5-bromo-N-(4-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17046073
N-[4-(2-phenoxyethoxy)phenyl]-3-propoxybenzamide
CID 4960126

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide (CID 54790774) is 3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide is O=C(Nc1ccc(OCCc2ccccc2)cc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide?
The InChIKey is ZVPVKDVKNGNRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO2/c22-18-8-4-7-17(15-18)21(24)23-19-9-11-20(12-10-19)25-14-13-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H,23,24).
What are the key properties of 3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide?
3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide has a molecular weight of 396.28 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(2-phenylethoxy)phenyl]benzamide is sourced from PubChem (CID 54790774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).