(2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide

C22H31N3O3 — CID 166583697

IUPAC(2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide
SMILESC=C/C=C(\C=C\N(CC)C1CCOCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C22H31N3O3/c1-5-7-18(8-11-25(6-2)19-9-12-28-13-10-19)21(26)23-15-20-16(3)14-17(4)24-22(20)27/h5,7-8,11,14,19H,1,6,9-10,12-13,15H2,2-4H3,(H,23,26)(H,24,27)/b11-8+,18-7+
InChIKeyXSIRULCFJGLVHC-RCIDJETLSA-N
MW385.51 g/mol
LogP2.73
Rot. Bonds8

About (2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide

(2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide (PubChem CID 166583697) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide
PubChem CID166583697
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide
SMILESC=C/C=C(\C=C\N(CC)C1CCOCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C22H31N3O3/c1-5-7-18(8-11-25(6-2)19-9-12-28-13-10-19)21(26)23-15-20-16(3)14-17(4)24-22(20)27/h5,7-8,11,14,19H,1,6,9-10,12-13,15H2,2-4H3,(H,23,26)(H,24,27)/b11-8+,18-7+
InChIKeyXSIRULCFJGLVHC-RCIDJETLSA-N
XLogP2.73
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide?
The IUPAC name of (2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide (CID 166583697) is (2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide?
The canonical SMILES for (2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide is C=C/C=C(\C=C\N(CC)C1CCOCC1)C(=O)NCc1c(C)cc(C)[nH]c1=O.
What is the InChIKey of (2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide?
The InChIKey is XSIRULCFJGLVHC-RCIDJETLSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-7-18(8-11-25(6-2)19-9-12-28-13-10-19)21(26)23-15-20-16(3)14-17(4)24-22(20)27/h5,7-8,11,14,19H,1,6,9-10,12-13,15H2,2-4H3,(H,23,26)(H,24,27)/b11-8+,18-7+.
What are the key properties of (2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide?
(2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide has a molecular weight of 385.51 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(E)-2-[ethyl(oxan-4-yl)amino]ethenyl]penta-2,4-dienamide is sourced from PubChem (CID 166583697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).