[2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate

C21H25NO2 — CID 6435700

IUPAC[2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate
SMILESCCN(CC)CC(OC(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-22(4-2)17-20(19-13-9-6-10-14-19)24-21(23)16-15-18-11-7-5-8-12-18/h5-16,20H,3-4,17H2,1-2H3/b16-15+
InChIKeyIHHBYOKVAZFORU-FOCLMDBBSA-N
MW323.44 g/mol
LogP4.33
Rot. Bonds8

About [2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate

[2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate (PubChem CID 6435700) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is [2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate
PubChem CID6435700
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name[2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate
SMILESCCN(CC)CC(OC(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-22(4-2)17-20(19-13-9-6-10-14-19)24-21(23)16-15-18-11-7-5-8-12-18/h5-16,20H,3-4,17H2,1-2H3/b16-15+
InChIKeyIHHBYOKVAZFORU-FOCLMDBBSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.33
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 [2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate (CID 6435700) is [2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate is CCN(CC)CC(OC(=O)/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is IHHBYOKVAZFORU-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-22(4-2)17-20(19-13-9-6-10-14-19)24-21(23)16-15-18-11-7-5-8-12-18/h5-16,20H,3-4,17H2,1-2H3/b16-15+.
What are the key properties of [2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate?
[2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 323.44 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6435700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).