N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide

C26H26N2O2 — CID 161445844

IUPACN-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccc(Cc2c(C)cccc2C)c(-c2cc(CC)c(=O)n(C)c2)c1
InChIInChI=1S/C26H26N2O2/c1-6-19-13-21(16-28(5)26(19)30)24-15-22(27-25(29)7-2)12-11-20(24)14-23-17(3)9-8-10-18(23)4/h2,8-13,15-16H,6,14H2,1,3-5H3,(H,27,29)
InChIKeyVZWMLIYSOJGGJD-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.39
Rot. Bonds5

About N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide

N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide (PubChem CID 161445844) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide
PubChem CID161445844
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC NameN-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccc(Cc2c(C)cccc2C)c(-c2cc(CC)c(=O)n(C)c2)c1
InChIInChI=1S/C26H26N2O2/c1-6-19-13-21(16-28(5)26(19)30)24-15-22(27-25(29)7-2)12-11-20(24)14-23-17(3)9-8-10-18(23)4/h2,8-13,15-16H,6,14H2,1,3-5H3,(H,27,29)
InChIKeyVZWMLIYSOJGGJD-UHFFFAOYSA-N
XLogP4.39
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide (CID 161445844) is N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide is C#CC(=O)Nc1ccc(Cc2c(C)cccc2C)c(-c2cc(CC)c(=O)n(C)c2)c1.
What is the InChIKey of N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide?
The InChIKey is VZWMLIYSOJGGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-6-19-13-21(16-28(5)26(19)30)24-15-22(27-25(29)7-2)12-11-20(24)14-23-17(3)9-8-10-18(23)4/h2,8-13,15-16H,6,14H2,1,3-5H3,(H,27,29).
What are the key properties of N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide?
N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide has a molecular weight of 398.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 161445844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).