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

C20H22BrNO3 — CID 17067240

IUPAC3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2ccc(OCC(C)C)cc2)cc1Br
InChIInChI=1S/C20H22BrNO3/c1-4-11-24-19-10-5-15(12-18(19)21)20(23)22-16-6-8-17(9-7-16)25-13-14(2)3/h4-10,12,14H,1,11,13H2,2-3H3,(H,22,23)
InChIKeyKIRFUYGNEQDZCT-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.30
Rot. Bonds8

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

3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide (PubChem CID 17067240) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is 3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
PubChem CID17067240
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)Nc2ccc(OCC(C)C)cc2)cc1Br
InChIInChI=1S/C20H22BrNO3/c1-4-11-24-19-10-5-15(12-18(19)21)20(23)22-16-6-8-17(9-7-16)25-13-14(2)3/h4-10,12,14H,1,11,13H2,2-3H3,(H,22,23)
InChIKeyKIRFUYGNEQDZCT-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-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17067243
3-bromo-4-(2-methoxyethoxy)-N-[4-(2-methylpropoxy)phenyl]benzamide
CID 17356436
3-bromo-N-[2-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17074334
3-bromo-N-(4-iodophenyl)-4-prop-2-enoxybenzamide
CID 17067187
3-bromo-N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 17351718
3-bromo-4-(3-methylbutoxy)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461
3-bromo-N-(3,5-dimethylphenyl)-4-(2-methylpropoxy)benzamide
CID 17351586
3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methylpropoxy)benzamide
CID 17199563
3-bromo-N-(3-chloro-4-methylphenyl)-4-prop-2-enoxybenzamide
CID 17067213
3-bromo-N-[4-(2-cyclohexylethoxy)phenyl]-4-(2-methylpropoxy)benzamide
CID 17137779
4-(2-methylpropoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086729
3-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 26159082

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide?
The IUPAC name of 3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide (CID 17067240) is 3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for 3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide?
The canonical SMILES for 3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)Nc2ccc(OCC(C)C)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide?
The InChIKey is KIRFUYGNEQDZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-4-11-24-19-10-5-15(12-18(19)21)20(23)22-16-6-8-17(9-7-16)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-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide?
3-bromo-N-[4-(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-[4-(2-methylpropoxy)phenyl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 17067240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).