(4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate

C21H23NO2 — CID 167315996

IUPAC(4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate
SMILESC/C(=C\c1ccccc1)C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H23NO2/c1-17(16-18-8-4-2-5-9-18)20(23)24-21(12-14-22-15-13-21)19-10-6-3-7-11-19/h2-11,16,22H,12-15H2,1H3/b17-16+
InChIKeyOFQDDSKSDAHVLN-WUKNDPDISA-N
MW321.42 g/mol
LogP3.91
Rot. Bonds4

About (4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate

(4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate (PubChem CID 167315996) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate
PubChem CID167315996
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate
SMILESC/C(=C\c1ccccc1)C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H23NO2/c1-17(16-18-8-4-2-5-9-18)20(23)24-21(12-14-22-15-13-21)19-10-6-3-7-11-19/h2-11,16,22H,12-15H2,1H3/b17-16+
InChIKeyOFQDDSKSDAHVLN-WUKNDPDISA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate?
The IUPAC name of (4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate (CID 167315996) is (4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate is C/C(=C\c1ccccc1)C(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate?
The InChIKey is OFQDDSKSDAHVLN-WUKNDPDISA-N. The full InChI is InChI=1S/C21H23NO2/c1-17(16-18-8-4-2-5-9-18)20(23)24-21(12-14-22-15-13-21)19-10-6-3-7-11-19/h2-11,16,22H,12-15H2,1H3/b17-16+.
What are the key properties of (4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate?
(4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate has a molecular weight of 321.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) (E)-2-methyl-3-phenylprop-2-enoate is sourced from PubChem (CID 167315996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).