2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate

C21H25NO2 — CID 21591

IUPAC2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate
SMILESCCN(CC)CCOC(=O)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3
InChIKeyXIROWYXRKYJPMU-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.00
Rot. Bonds8

About 2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate

2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate (PubChem CID 21591) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate
PubChem CID21591
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate
SMILESCCN(CC)CCOC(=O)C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3
InChIKeyXIROWYXRKYJPMU-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
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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Related Compounds

Cinnamoylcholine
CID 21363188
1-piperidin-1-ylpropan-2-yl (E)-3-phenylprop-2-enoate;hydrochloride
CID 5736625
Cinnamic acid, 3-(diethylamino)propyl ester
CID 5368051
Cinnamaverine
CID 193981
1-Methyl-2-(4-morpholinyl)ethyl 3-phenylacrylate hydrochloride
CID 5736679
(E)-3-Phenyl-acrylic acid 2-diethylamino-ethyl ester
CID 16682432
2-Propenoic acid, 3-phenyl-, 2-(dimethylamino)ethyl ester
CID 422218
2-(dimethylamino)ethyl (2E)-3-phenylprop-2-enoate
CID 1551581
Apothesine HCl
CID 6433200
2-[Tert-butyl(methyl)amino]ethyl 3-phenylacrylate hydrochloride
CID 5729923
(Z)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester
CID 10018854
(E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester
CID 11151331

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate?
The IUPAC name of 2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate (CID 21591) is 2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate.
What is the SMILES notation for 2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate?
The canonical SMILES for 2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate is CCN(CC)CCOC(=O)C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate?
The InChIKey is XIROWYXRKYJPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-22(4-2)15-16-24-21(23)17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17H,3-4,15-16H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate?
2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate has a molecular weight of 323.44 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3,3-diphenylprop-2-enoate is sourced from PubChem (CID 21591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).