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

C21H23BrN2O3 — CID 17351678

IUPAC3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)c1ccc(OCC(C)C)c(Br)c1
InChIInChI=1S/C21H23BrN2O3/c1-4-11-23-21(26)16-7-5-6-8-18(16)24-20(25)15-9-10-19(17(22)12-15)27-13-14(2)3/h4-10,12,14H,1,11,13H2,2-3H3,(H,23,26)(H,24,25)
InChIKeyBLHIWOAFRUUANE-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.65
Rot. Bonds8

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

3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide (PubChem CID 17351678) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
PubChem CID17351678
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)c1ccc(OCC(C)C)c(Br)c1
InChIInChI=1S/C21H23BrN2O3/c1-4-11-23-21(26)16-7-5-6-8-18(16)24-20(25)15-9-10-19(17(22)12-15)27-13-14(2)3/h4-10,12,14H,1,11,13H2,2-3H3,(H,23,26)(H,24,25)
InChIKeyBLHIWOAFRUUANE-UHFFFAOYSA-N
XLogP4.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.65
H-Bond Donors ≤ 52
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-ethoxy-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 17073804
3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17074334
2-[[3-(3-methylbutoxy)benzoyl]amino]-N-prop-2-enylbenzamide
CID 4981734
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812
2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide
CID 38932839
3-bromo-4-(2-methylpropoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 17351631
3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17067240
N-[2-(prop-2-enylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 9245587
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-prop-2-enylbenzamide
CID 4932228
3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide
CID 17098035
3-bromo-N-[2-(butan-2-ylcarbamoyl)phenyl]-4-ethoxybenzamide
CID 17151300
3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352310

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide (CID 17351678) is 3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide is C=CCNC(=O)c1ccccc1NC(=O)c1ccc(OCC(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide?
The InChIKey is BLHIWOAFRUUANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-4-11-23-21(26)16-7-5-6-8-18(16)24-20(25)15-9-10-19(17(22)12-15)27-13-14(2)3/h4-10,12,14H,1,11,13H2,2-3H3,(H,23,26)(H,24,25).
What are the key properties of 3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide?
3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide has a molecular weight of 431.33 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylpropoxy)-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 17351678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).