3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide

C22H20BrNO3 — CID 17072702

IUPAC3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C22H20BrNO3/c1-26-19-9-5-8-18(15-19)24-22(25)17-10-11-21(20(23)14-17)27-13-12-16-6-3-2-4-7-16/h2-11,14-15H,12-13H2,1H3,(H,24,25)
InChIKeyHSHWXFPBUHHICI-UHFFFAOYSA-N
MW426.31 g/mol
LogP5.33
Rot. Bonds7

About 3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide

3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide (PubChem CID 17072702) has the molecular formula C22H20BrNO3 and a molecular weight of 426.31 g/mol. Its IUPAC name is 3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide
PubChem CID17072702
Molecular FormulaC22H20BrNO3
Molecular Weight426.31 g/mol
Exact Mass425.06
IUPAC Name3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1
InChIInChI=1S/C22H20BrNO3/c1-26-19-9-5-8-18(15-19)24-22(25)17-10-11-21(20(23)14-17)27-13-12-16-6-3-2-4-7-16/h2-11,14-15H,12-13H2,1H3,(H,24,25)
InChIKeyHSHWXFPBUHHICI-UHFFFAOYSA-N
XLogP5.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 55.33
H-Bond Donors ≤ 51
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-N-[3-(2-methylpropanoylamino)phenyl]-4-(2-phenylethoxy)benzamide
CID 17189283
3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
CID 17339373
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
3-bromo-N-[4-(2-phenylethoxy)phenyl]-4-propoxybenzamide
CID 17067040
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067024
N-(3-benzamidophenyl)-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17234914
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-bromo-4-(2-phenylethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086892

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide (CID 17072702) is 3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide is COc1cccc(NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide?
The InChIKey is HSHWXFPBUHHICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO3/c1-26-19-9-5-8-18(15-19)24-22(25)17-10-11-21(20(23)14-17)27-13-12-16-6-3-2-4-7-16/h2-11,14-15H,12-13H2,1H3,(H,24,25).
What are the key properties of 3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide?
3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide has a molecular weight of 426.31 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-methoxyphenyl)-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17072702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).