1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide

C21H23N3O2 — CID 145267492

IUPAC1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide
SMILESC=C(NC)c1cc(C(N)=O)cn(Cc2cccc(C)c2C=C=CC)c1=O
InChIInChI=1S/C21H23N3O2/c1-5-6-10-18-14(2)8-7-9-16(18)12-24-13-17(20(22)25)11-19(21(24)26)15(3)23-4/h5,7-11,13,23H,3,12H2,1-2,4H3,(H2,22,25)
InChIKeyPOTXCGSUKJIOBX-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.68
Rot. Bonds6

About 1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide

1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide (PubChem CID 145267492) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide
PubChem CID145267492
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide
SMILESC=C(NC)c1cc(C(N)=O)cn(Cc2cccc(C)c2C=C=CC)c1=O
InChIInChI=1S/C21H23N3O2/c1-5-6-10-18-14(2)8-7-9-16(18)12-24-13-17(20(22)25)11-19(21(24)26)15(3)23-4/h5,7-11,13,23H,3,12H2,1-2,4H3,(H2,22,25)
InChIKeyPOTXCGSUKJIOBX-UHFFFAOYSA-N
XLogP2.68
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide (CID 145267492) is 1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide is C=C(NC)c1cc(C(N)=O)cn(Cc2cccc(C)c2C=C=CC)c1=O.
What is the InChIKey of 1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide?
The InChIKey is POTXCGSUKJIOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-5-6-10-18-14(2)8-7-9-16(18)12-24-13-17(20(22)25)11-19(21(24)26)15(3)23-4/h5,7-11,13,23H,3,12H2,1-2,4H3,(H2,22,25).
What are the key properties of 1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide?
1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 145267492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).