5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide

C26H27BrN2O3 — CID 17204640

IUPAC5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=O)c2cc(Br)ccc2OCCc2ccccc2)c1
InChIInChI=1S/C26H27BrN2O3/c1-26(2,3)25(31)29-21-11-7-10-20(17-21)28-24(30)22-16-19(27)12-13-23(22)32-15-14-18-8-5-4-6-9-18/h4-13,16-17H,14-15H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyUROKMOURPAXJLV-UHFFFAOYSA-N
MW495.42 g/mol
LogP6.31
Rot. Bonds7

About 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17204640) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide
PubChem CID17204640
Molecular FormulaC26H27BrN2O3
Molecular Weight495.42 g/mol
Exact Mass494.12
IUPAC Name5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=O)c2cc(Br)ccc2OCCc2ccccc2)c1
InChIInChI=1S/C26H27BrN2O3/c1-26(2,3)25(31)29-21-11-7-10-20(17-21)28-24(30)22-16-19(27)12-13-23(22)32-15-14-18-8-5-4-6-9-18/h4-13,16-17H,14-15H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyUROKMOURPAXJLV-UHFFFAOYSA-N
XLogP6.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-benzamidophenyl)-5-bromo-2-(2-phenylethoxy)benzamide
CID 17234918
5-bromo-N-(3-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17098212
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide
CID 17204643
5-bromo-N-[3-(dimethylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17231903
5-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17199571
5-bromo-N-[3-(diethylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17194642
5-bromo-2-methoxy-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142257
5-bromo-2-(2-phenylethoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086780
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046203
5-bromo-N-(4-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17046073
5-bromo-2-(2-phenylethoxy)-N-(4-propan-2-yloxyphenyl)benzamide
CID 17046227

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide (CID 17204640) is 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide is CC(C)(C)C(=O)Nc1cccc(NC(=O)c2cc(Br)ccc2OCCc2ccccc2)c1.
What is the InChIKey of 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is UROKMOURPAXJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O3/c1-26(2,3)25(31)29-21-11-7-10-20(17-21)28-24(30)22-16-19(27)12-13-23(22)32-15-14-18-8-5-4-6-9-18/h4-13,16-17H,14-15H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 495.42 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17204640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).