methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate

C20H20N2O3 — CID 66635017

IUPACmethyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(CC(C)NC(C)=O)cc2)ccn1
InChIInChI=1S/C20H20N2O3/c1-14(22-15(2)23)12-17-7-4-16(5-8-17)6-9-18-10-11-21-19(13-18)20(24)25-3/h4-5,7-8,10-11,13-14H,12H2,1-3H3,(H,22,23)
InChIKeyGIKMVLAUUXWXFC-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.34
Rot. Bonds4

About methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate

methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate (PubChem CID 66635017) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate
PubChem CID66635017
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(CC(C)NC(C)=O)cc2)ccn1
InChIInChI=1S/C20H20N2O3/c1-14(22-15(2)23)12-17-7-4-16(5-8-17)6-9-18-10-11-21-19(13-18)20(24)25-3/h4-5,7-8,10-11,13-14H,12H2,1-3H3,(H,22,23)
InChIKeyGIKMVLAUUXWXFC-UHFFFAOYSA-N
XLogP2.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate (CID 66635017) is methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate is COC(=O)c1cc(C#Cc2ccc(CC(C)NC(C)=O)cc2)ccn1.
What is the InChIKey of methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate?
The InChIKey is GIKMVLAUUXWXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14(22-15(2)23)12-17-7-4-16(5-8-17)6-9-18-10-11-21-19(13-18)20(24)25-3/h4-5,7-8,10-11,13-14H,12H2,1-3H3,(H,22,23).
What are the key properties of methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate?
methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(2-acetamidopropyl)phenyl]ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 66635017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).