1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine

C25H30N2 — CID 71395677

IUPAC1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine
SMILESC(#Cc1ccc(C(N2CCCCC2)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C25H30N2/c1-4-10-22(11-5-1)12-13-23-14-16-24(17-15-23)25(26-18-6-2-7-19-26)27-20-8-3-9-21-27/h1,4-5,10-11,14-17,25H,2-3,6-9,18-21H2
InChIKeyRTETUHKVGXDKON-UHFFFAOYSA-N
MW358.53 g/mol
LogP5.06
Rot. Bonds3

About 1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine

1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine (PubChem CID 71395677) has the molecular formula C25H30N2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine.

Molecular Properties

Compound Name1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine
PubChem CID71395677
Molecular FormulaC25H30N2
Molecular Weight358.53 g/mol
Exact Mass358.24
IUPAC Name1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine
SMILESC(#Cc1ccc(C(N2CCCCC2)N2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C25H30N2/c1-4-10-22(11-5-1)12-13-23-14-16-24(17-15-23)25(26-18-6-2-7-19-26)27-20-8-3-9-21-27/h1,4-5,10-11,14-17,25H,2-3,6-9,18-21H2
InChIKeyRTETUHKVGXDKON-UHFFFAOYSA-N
XLogP5.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[morpholin-4-yl-[4-(2-phenylethynyl)phenyl]methyl]morpholine
CID 623968
1-[3-phenyl-1-(4-propan-2-ylphenyl)prop-2-ynyl]pyrrolidine
CID 142730752
1-[3-(4-fluorophenyl)-1-phenylprop-2-ynyl]piperidine
CID 102298173
[4-[di(piperidin-1-yl)methyl]phenyl]methanol
CID 76852408
1-[(4-ethylphenyl)-piperidin-1-ylmethyl]piperidine
CID 71395685
1-(4-methyl-1-phenylpent-1-yn-3-yl)pyrrolidine
CID 3360864
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-[1-(furan-2-yl)-3-phenylprop-2-ynyl]piperidine
CID 86079711
1-(1,4-diphenylbut-3-yn-2-yl)pyrrolidine
CID 100954727
oxophosphanium;2-phenylethynylbenzene
CID 161111354
1-(4-methyl-1-phenylhept-1-yn-3-yl)piperidine
CID 101406137
2-phenylethynylbenzene;hydrofluoride
CID 158259923

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine?
The IUPAC name of 1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine (CID 71395677) is 1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine.
What is the SMILES notation for 1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine?
The canonical SMILES for 1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine is C(#Cc1ccc(C(N2CCCCC2)N2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of 1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine?
The InChIKey is RTETUHKVGXDKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2/c1-4-10-22(11-5-1)12-13-23-14-16-24(17-15-23)25(26-18-6-2-7-19-26)27-20-8-3-9-21-27/h1,4-5,10-11,14-17,25H,2-3,6-9,18-21H2.
What are the key properties of 1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine?
1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine has a molecular weight of 358.53 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-phenylethynyl)phenyl]-piperidin-1-ylmethyl]piperidine is sourced from PubChem (CID 71395677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).