methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate

C22H25NO2 — CID 20608997

IUPACmethyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25NO2/c1-25-21(24)12-13-22(20-10-6-3-7-11-20)14-16-23(17-15-22)18-19-8-4-2-5-9-19/h2-13H,14-18H2,1H3/b13-12+
InChIKeyXDROGOQEOGDYOB-OUKQBFOZSA-N
MW335.45 g/mol
LogP3.95
Rot. Bonds5

About methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate

methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate (PubChem CID 20608997) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate
PubChem CID20608997
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namemethyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1(c2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25NO2/c1-25-21(24)12-13-22(20-10-6-3-7-11-20)14-16-23(17-15-22)18-19-8-4-2-5-9-19/h2-13H,14-18H2,1H3/b13-12+
InChIKeyXDROGOQEOGDYOB-OUKQBFOZSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
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 methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate (CID 20608997) is methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate is COC(=O)/C=C/C1(c2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate?
The InChIKey is XDROGOQEOGDYOB-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H25NO2/c1-25-21(24)12-13-22(20-10-6-3-7-11-20)14-16-23(17-15-22)18-19-8-4-2-5-9-19/h2-13H,14-18H2,1H3/b13-12+.
What are the key properties of methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate?
methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate has a molecular weight of 335.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate is sourced from PubChem (CID 20608997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).