2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate

C23H24N2O2 — CID 155549638

IUPAC2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCc1cccc(C#CC=C2CCN(C(=O)OCCc3ccccc3)CC2)n1
InChIInChI=1S/C23H24N2O2/c1-19-7-5-11-22(24-19)12-6-10-21-13-16-25(17-14-21)23(26)27-18-15-20-8-3-2-4-9-20/h2-5,7-11H,13-18H2,1H3
InChIKeySBRRGTBDKMGSKA-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.14
Rot. Bonds3

About 2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate

2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate (PubChem CID 155549638) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
PubChem CID155549638
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCc1cccc(C#CC=C2CCN(C(=O)OCCc3ccccc3)CC2)n1
InChIInChI=1S/C23H24N2O2/c1-19-7-5-11-22(24-19)12-6-10-21-13-16-25(17-14-21)23(26)27-18-15-20-8-3-2-4-9-20/h2-5,7-11H,13-18H2,1H3
InChIKeySBRRGTBDKMGSKA-UHFFFAOYSA-N
XLogP4.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
The IUPAC name of 2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate (CID 155549638) is 2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
The canonical SMILES for 2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate is Cc1cccc(C#CC=C2CCN(C(=O)OCCc3ccccc3)CC2)n1.
What is the InChIKey of 2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
The InChIKey is SBRRGTBDKMGSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-19-7-5-11-22(24-19)12-6-10-21-13-16-25(17-14-21)23(26)27-18-15-20-8-3-2-4-9-20/h2-5,7-11H,13-18H2,1H3.
What are the key properties of 2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate is sourced from PubChem (CID 155549638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).