prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate

C26H27NO2 — CID 86226011

IUPACprop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
SMILESC=CCOC(=O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H27NO2/c1-2-18-29-26(28)25(19-22-12-6-3-7-13-22)27(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h2-17,25H,1,18-21H2
InChIKeyIQODFVPJEYTJAB-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.03
Rot. Bonds10

About prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate

prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate (PubChem CID 86226011) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
PubChem CID86226011
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Nameprop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
SMILESC=CCOC(=O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H27NO2/c1-2-18-29-26(28)25(19-22-12-6-3-7-13-22)27(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h2-17,25H,1,18-21H2
InChIKeyIQODFVPJEYTJAB-UHFFFAOYSA-N
XLogP5.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate?
The IUPAC name of prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate (CID 86226011) is prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate.
What is the SMILES notation for prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate?
The canonical SMILES for prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate is C=CCOC(=O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate?
The InChIKey is IQODFVPJEYTJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-2-18-29-26(28)25(19-22-12-6-3-7-13-22)27(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h2-17,25H,1,18-21H2.
What are the key properties of prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate?
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate has a molecular weight of 385.51 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate is sourced from PubChem (CID 86226011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).