3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide

C23H28BrN3O3 — CID 2212911

IUPAC3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Br
InChIInChI=1S/C23H28BrN3O3/c1-4-30-21-10-9-17(15-18(21)24)22(28)25-19-7-5-6-8-20(19)26-11-13-27(14-12-26)23(29)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,25,28)
InChIKeyRGVOPEYMFXCRNQ-UHFFFAOYSA-N
MW474.40 g/mol
LogP4.40
Rot. Bonds6

About 3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide

3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 2212911) has the molecular formula C23H28BrN3O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID2212911
Molecular FormulaC23H28BrN3O3
Molecular Weight474.40 g/mol
Exact Mass473.13
IUPAC Name3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Br
InChIInChI=1S/C23H28BrN3O3/c1-4-30-21-10-9-17(15-18(21)24)22(28)25-19-7-5-6-8-20(19)26-11-13-27(14-12-26)23(29)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,25,28)
InChIKeyRGVOPEYMFXCRNQ-UHFFFAOYSA-N
XLogP4.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-ethoxy-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 4201717
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17273882
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-propan-2-ylbenzamide
CID 40604042
3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17128996
3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 2975568
3-ethoxy-4-methoxy-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 30493384
3-bromo-4-ethoxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 17151006
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide
CID 17066135
3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 17117952
3-bromo-4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067330
3-bromo-N-[2-(butan-2-ylcarbamoyl)phenyl]-4-ethoxybenzamide
CID 17151300
3-bromo-N-(2-ethoxyphenyl)-4-propan-2-yloxybenzamide
CID 17355255

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide (CID 2212911) is 3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide is CCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is RGVOPEYMFXCRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O3/c1-4-30-21-10-9-17(15-18(21)24)22(28)25-19-7-5-6-8-20(19)26-11-13-27(14-12-26)23(29)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,25,28).
What are the key properties of 3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide?
3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 474.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 2212911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).