3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine

C18H23N — CID 167080791

IUPAC3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine
SMILESC#Cc1ccc(C2CNCC(CC(=C)CC)C2)cc1
InChIInChI=1S/C18H23N/c1-4-14(3)10-16-11-18(13-19-12-16)17-8-6-15(5-2)7-9-17/h2,6-9,16,18-19H,3-4,10-13H2,1H3
InChIKeyMNJBAUZKSXAKHX-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.72
Rot. Bonds4

About 3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine

3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine (PubChem CID 167080791) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine.

Molecular Properties

Compound Name3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine
PubChem CID167080791
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine
SMILESC#Cc1ccc(C2CNCC(CC(=C)CC)C2)cc1
InChIInChI=1S/C18H23N/c1-4-14(3)10-16-11-18(13-19-12-16)17-8-6-15(5-2)7-9-17/h2,6-9,16,18-19H,3-4,10-13H2,1H3
InChIKeyMNJBAUZKSXAKHX-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine?
The IUPAC name of 3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine (CID 167080791) is 3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine.
What is the SMILES notation for 3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine?
The canonical SMILES for 3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine is C#Cc1ccc(C2CNCC(CC(=C)CC)C2)cc1.
What is the InChIKey of 3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine?
The InChIKey is MNJBAUZKSXAKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N/c1-4-14(3)10-16-11-18(13-19-12-16)17-8-6-15(5-2)7-9-17/h2,6-9,16,18-19H,3-4,10-13H2,1H3.
What are the key properties of 3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine?
3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine has a molecular weight of 253.39 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylphenyl)-5-(2-methylidenebutyl)piperidine is sourced from PubChem (CID 167080791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).