3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide

C20H22BrNO3 — CID 17074334

IUPAC3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2ccccc2OCC(C)C)cc1Br
InChIInChI=1S/C20H22BrNO3/c1-4-11-24-18-10-9-15(12-16(18)21)20(23)22-17-7-5-6-8-19(17)25-13-14(2)3/h4-10,12,14H,1,11,13H2,2-3H3,(H,22,23)
InChIKeyQHVXGOCDMRYUEU-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.30
Rot. Bonds8

About 3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide

3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide (PubChem CID 17074334) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
PubChem CID17074334
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2ccccc2OCC(C)C)cc1Br
InChIInChI=1S/C20H22BrNO3/c1-4-11-24-18-10-9-15(12-16(18)21)20(23)22-17-7-5-6-8-19(17)25-13-14(2)3/h4-10,12,14H,1,11,13H2,2-3H3,(H,22,23)
InChIKeyQHVXGOCDMRYUEU-UHFFFAOYSA-N
XLogP5.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide
CID 17098035
3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 17351678
3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17067240
3-bromo-N-naphthalen-1-yl-4-prop-2-enoxybenzamide
CID 17067171
3-bromo-4-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074107
3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 17351631
4-amino-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 60927264
3-bromo-4-prop-2-enoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 17067211
3-bromo-4-(3-methylbutoxy)-N-[2-(2-phenoxyethoxy)phenyl]benzamide
CID 17130966
3-bromo-N-(2-ethoxyphenyl)-4-propan-2-yloxybenzamide
CID 17355255
3-bromo-4-ethoxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 17151006
3-bromo-N-(2,5-dichlorophenyl)-4-(2-methylpropoxy)benzamide
CID 17351668

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide?
The IUPAC name of 3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide (CID 17074334) is 3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)Nc2ccccc2OCC(C)C)cc1Br.
What is the InChIKey of 3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide?
The InChIKey is QHVXGOCDMRYUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-4-11-24-18-10-9-15(12-16(18)21)20(23)22-17-7-5-6-8-19(17)25-13-14(2)3/h4-10,12,14H,1,11,13H2,2-3H3,(H,22,23).
What are the key properties of 3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide?
3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide has a molecular weight of 404.30 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 17074334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).