5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide

C19H17BrN2O2 — CID 90576815

IUPAC5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1cncc(Br)c1
InChIInChI=1S/C19H17BrN2O2/c1-2-7-15-8-3-4-9-18(15)24-11-6-5-10-22-19(23)16-12-17(20)14-21-13-16/h2-4,8-9,12-14H,1,7,10-11H2,(H,22,23)
InChIKeyLUXYMOLGEHOFBN-UHFFFAOYSA-N
MW385.26 g/mol
LogP3.38
Rot. Bonds6

About 5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide

5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide (PubChem CID 90576815) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
PubChem CID90576815
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1cncc(Br)c1
InChIInChI=1S/C19H17BrN2O2/c1-2-7-15-8-3-4-9-18(15)24-11-6-5-10-22-19(23)16-12-17(20)14-21-13-16/h2-4,8-9,12-14H,1,7,10-11H2,(H,22,23)
InChIKeyLUXYMOLGEHOFBN-UHFFFAOYSA-N
XLogP3.38
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857
3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576879
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide
CID 90576987
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide
CID 90576864
4-(diethylsulfamoyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576934
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide
CID 90576807
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576778
2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576885

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide (CID 90576815) is 5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide is C=CCc1ccccc1OCC#CCNC(=O)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide?
The InChIKey is LUXYMOLGEHOFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2/c1-2-7-15-8-3-4-9-18(15)24-11-6-5-10-22-19(23)16-12-17(20)14-21-13-16/h2-4,8-9,12-14H,1,7,10-11H2,(H,22,23).
What are the key properties of 5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide?
5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide has a molecular weight of 385.26 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide is sourced from PubChem (CID 90576815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).