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

C19H21NO2 — CID 6435001

IUPAC[2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate
SMILESCN(C)CC(OC(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2/c1-20(2)15-18(17-11-7-4-8-12-17)22-19(21)14-13-16-9-5-3-6-10-16/h3-14,18H,15H2,1-2H3/b14-13+
InChIKeyGXQCGNHOADKKIJ-BUHFOSPRSA-N
MW295.38 g/mol
LogP3.55
Rot. Bonds6

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

[2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate (PubChem CID 6435001) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is [2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate
PubChem CID6435001
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name[2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate
SMILESCN(C)CC(OC(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO2/c1-20(2)15-18(17-11-7-4-8-12-17)22-19(21)14-13-16-9-5-3-6-10-16/h3-14,18H,15H2,1-2H3/b14-13+
InChIKeyGXQCGNHOADKKIJ-BUHFOSPRSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.55
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-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate (CID 6435001) is [2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate is CN(C)CC(OC(=O)/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is GXQCGNHOADKKIJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H21NO2/c1-20(2)15-18(17-11-7-4-8-12-17)22-19(21)14-13-16-9-5-3-6-10-16/h3-14,18H,15H2,1-2H3/b14-13+.
What are the key properties of [2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate?
[2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 295.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-1-phenylethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6435001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).