methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate

C20H20N2O4 — CID 168942072

IUPACmethyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate
SMILESCOC(=O)CCN(C)c1cccc(OC(=O)C#Cc2ccccc2C)n1
InChIInChI=1S/C20H20N2O4/c1-15-7-4-5-8-16(15)11-12-20(24)26-18-10-6-9-17(21-18)22(2)14-13-19(23)25-3/h4-10H,13-14H2,1-3H3
InChIKeyVSYPSEKYMFHOND-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.35
Rot. Bonds5

About methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate

methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate (PubChem CID 168942072) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate
PubChem CID168942072
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate
SMILESCOC(=O)CCN(C)c1cccc(OC(=O)C#Cc2ccccc2C)n1
InChIInChI=1S/C20H20N2O4/c1-15-7-4-5-8-16(15)11-12-20(24)26-18-10-6-9-17(21-18)22(2)14-13-19(23)25-3/h4-10H,13-14H2,1-3H3
InChIKeyVSYPSEKYMFHOND-UHFFFAOYSA-N
XLogP2.35
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate 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 methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate (CID 168942072) is methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate is COC(=O)CCN(C)c1cccc(OC(=O)C#Cc2ccccc2C)n1.
What is the InChIKey of methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate?
The InChIKey is VSYPSEKYMFHOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-15-7-4-5-8-16(15)11-12-20(24)26-18-10-6-9-17(21-18)22(2)14-13-19(23)25-3/h4-10H,13-14H2,1-3H3.
What are the key properties of methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate?
methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate has a molecular weight of 352.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[6-[3-(2-methylphenyl)prop-2-ynoyloxy]-2-pyridinyl]amino]propanoate is sourced from PubChem (CID 168942072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).