4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide

C26H30N2O2 — CID 28739164

IUPAC4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CC=C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H30N2O2/c1-3-17-28(18-4-2)26(29)23-10-12-24(13-11-23)30-25-15-20-27(21-16-25)19-14-22-8-6-5-7-9-22/h1,4-13,25H,2,14-21H2
InChIKeyAXISVDYPLSTABQ-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.03
Rot. Bonds9

About 4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide

4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide (PubChem CID 28739164) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide
PubChem CID28739164
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CC=C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H30N2O2/c1-3-17-28(18-4-2)26(29)23-10-12-24(13-11-23)30-25-15-20-27(21-16-25)19-14-22-8-6-5-7-9-22/h1,4-13,25H,2,14-21H2
InChIKeyAXISVDYPLSTABQ-UHFFFAOYSA-N
XLogP4.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide?
The IUPAC name of 4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide (CID 28739164) is 4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide is C#CCN(CC=C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide?
The InChIKey is AXISVDYPLSTABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-3-17-28(18-4-2)26(29)23-10-12-24(13-11-23)30-25-15-20-27(21-16-25)19-14-22-8-6-5-7-9-22/h1,4-13,25H,2,14-21H2.
What are the key properties of 4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide?
4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide has a molecular weight of 402.54 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-phenylethyl)piperidin-4-yl]oxy-N-prop-2-enyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 28739164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).