3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide

C21H24BrNO3 — CID 17098035

IUPAC3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide
SMILESC=CCOc1ccccc1NC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C21H24BrNO3/c1-4-12-25-20-8-6-5-7-18(20)23-21(24)16-9-10-19(17(22)14-16)26-13-11-15(2)3/h4-10,14-15H,1,11-13H2,2-3H3,(H,23,24)
InChIKeyQZNNANAREUXZBK-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.69
Rot. Bonds9

About 3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide

3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide (PubChem CID 17098035) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide
PubChem CID17098035
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide
SMILESC=CCOc1ccccc1NC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C21H24BrNO3/c1-4-12-25-20-8-6-5-7-18(20)23-21(24)16-9-10-19(17(22)14-16)26-13-11-15(2)3/h4-10,14-15H,1,11-13H2,2-3H3,(H,23,24)
InChIKeyQZNNANAREUXZBK-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-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17074334
3-bromo-4-(3-methylbutoxy)-N-[2-(2-phenoxyethoxy)phenyl]benzamide
CID 17130966
3-bromo-4-(3-methylbutoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131491
3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17067243
3-bromo-N-naphthalen-1-yl-4-prop-2-enoxybenzamide
CID 17067171
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793288
3-bromo-4-(3-methylbutoxy)-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097335
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332
3-bromo-4-(3-methylbutoxy)-N-(4-phenoxyphenyl)benzamide
CID 17339336
3-bromo-N-[2-(2-phenoxyethoxy)phenyl]-4-propan-2-yloxybenzamide
CID 17130977
3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
CID 17339373

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide?
The IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide (CID 17098035) is 3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide.
What is the SMILES notation for 3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide?
The canonical SMILES for 3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide is C=CCOc1ccccc1NC(=O)c1ccc(OCCC(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide?
The InChIKey is QZNNANAREUXZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-4-12-25-20-8-6-5-7-18(20)23-21(24)16-9-10-19(17(22)14-16)26-13-11-15(2)3/h4-10,14-15H,1,11-13H2,2-3H3,(H,23,24).
What are the key properties of 3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide?
3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide 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-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide is sourced from PubChem (CID 17098035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).