1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide

C20H20N2O3 — CID 90576778

IUPAC1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1cccn(C)c1=O
InChIInChI=1S/C20H20N2O3/c1-3-9-16-10-4-5-12-18(16)25-15-7-6-13-21-19(23)17-11-8-14-22(2)20(17)24/h3-5,8,10-12,14H,1,9,13,15H2,2H3,(H,21,23)
InChIKeyHPPQABCCDWKGHD-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.93
Rot. Bonds6

About 1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide

1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide (PubChem CID 90576778) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
PubChem CID90576778
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1cccn(C)c1=O
InChIInChI=1S/C20H20N2O3/c1-3-9-16-10-4-5-12-18(16)25-15-7-6-13-21-19(23)17-11-8-14-22(2)20(17)24/h3-5,8,10-12,14H,1,9,13,15H2,2H3,(H,21,23)
InChIKeyHPPQABCCDWKGHD-UHFFFAOYSA-N
XLogP1.93
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576885
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
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]-1,2-oxazole-5-carboxamide
CID 90576758
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide
CID 90576987
5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576815

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide?
The IUPAC name of 1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide (CID 90576778) is 1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide.
What is the SMILES notation for 1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide?
The canonical SMILES for 1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide is C=CCc1ccccc1OCC#CCNC(=O)c1cccn(C)c1=O.
What is the InChIKey of 1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide?
The InChIKey is HPPQABCCDWKGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-9-16-10-4-5-12-18(16)25-15-7-6-13-21-19(23)17-11-8-14-22(2)20(17)24/h3-5,8,10-12,14H,1,9,13,15H2,2H3,(H,21,23).
What are the key properties of 1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide?
1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide is sourced from PubChem (CID 90576778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).