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

C21H24BrNO3 — CID 17067243

IUPAC3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2ccc(OCCC(C)C)cc2)cc1Br
InChIInChI=1S/C21H24BrNO3/c1-4-12-26-20-10-5-16(14-19(20)22)21(24)23-17-6-8-18(9-7-17)25-13-11-15(2)3/h4-10,14-15H,1,11-13H2,2-3H3,(H,23,24)
InChIKeyJITCKYVGLCDGNH-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.69
Rot. Bonds9

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

3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide (PubChem CID 17067243) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is 3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide
PubChem CID17067243
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2ccc(OCCC(C)C)cc2)cc1Br
InChIInChI=1S/C21H24BrNO3/c1-4-12-26-20-10-5-16(14-19(20)22)21(24)23-17-6-8-18(9-7-17)25-13-11-15(2)3/h4-10,14-15H,1,11-13H2,2-3H3,(H,23,24)
InChIKeyJITCKYVGLCDGNH-UHFFFAOYSA-N
XLogP5.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.69
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-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461
3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17067240
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332
3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide
CID 17098035
3-bromo-4-(3-methylbutoxy)-N-(4-phenoxyphenyl)benzamide
CID 17339336
3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide
CID 17067187
3-bromo-4-(3-methylbutoxy)-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097335
3-bromo-4-(2-methoxyethoxy)-N-[4-(2-methylpropoxy)phenyl]benzamide
CID 17356436
3-bromo-N-(3,4-dichlorophenyl)-4-(3-methylbutoxy)benzamide
CID 17339348
prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793288
3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 17351718
3-bromo-4-ethoxy-N-(4-propoxyphenyl)benzamide
CID 17073835

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide?
The IUPAC name of 3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide (CID 17067243) is 3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for 3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide?
The canonical SMILES for 3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)Nc2ccc(OCCC(C)C)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide?
The InChIKey is JITCKYVGLCDGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-4-12-26-20-10-5-16(14-19(20)22)21(24)23-17-6-8-18(9-7-17)25-13-11-15(2)3/h4-10,14-15H,1,11-13H2,2-3H3,(H,23,24).
What are the key properties of 3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide?
3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide has a molecular weight of 418.33 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 17067243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).