1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine

C28H40N2O2 — CID 2246305

IUPAC1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine
SMILESCCCOc1cc(OCCC)c(C#CCN2CCCCC2)cc1C#CCN1CCCCC1
InChIInChI=1S/C28H40N2O2/c1-3-21-31-27-24-28(32-22-4-2)26(14-12-20-30-17-9-6-10-18-30)23-25(27)13-11-19-29-15-7-5-8-16-29/h23-24H,3-10,15-22H2,1-2H3
InChIKeyCSSVNXGJNGGIQG-UHFFFAOYSA-N
MW436.64 g/mol
LogP4.94
Rot. Bonds8

About 1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine

1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine (PubChem CID 2246305) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine.

Molecular Properties

Compound Name1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine
PubChem CID2246305
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC Name1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine
SMILESCCCOc1cc(OCCC)c(C#CCN2CCCCC2)cc1C#CCN1CCCCC1
InChIInChI=1S/C28H40N2O2/c1-3-21-31-27-24-28(32-22-4-2)26(14-12-20-30-17-9-6-10-18-30)23-25(27)13-11-19-29-15-7-5-8-16-29/h23-24H,3-10,15-22H2,1-2H3
InChIKeyCSSVNXGJNGGIQG-UHFFFAOYSA-N
XLogP4.94
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.94
H-Bond Donors ≤ 50
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 1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine?
The IUPAC name of 1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine (CID 2246305) is 1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine.
What is the SMILES notation for 1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine?
The canonical SMILES for 1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine is CCCOc1cc(OCCC)c(C#CCN2CCCCC2)cc1C#CCN1CCCCC1.
What is the InChIKey of 1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine?
The InChIKey is CSSVNXGJNGGIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-3-21-31-27-24-28(32-22-4-2)26(14-12-20-30-17-9-6-10-18-30)23-25(27)13-11-19-29-15-7-5-8-16-29/h23-24H,3-10,15-22H2,1-2H3.
What are the key properties of 1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine?
1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine has a molecular weight of 436.64 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine is sourced from PubChem (CID 2246305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).