2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate

C20H20N2O3 — CID 10664598

IUPAC2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate
SMILESO=C(/C=C1\NCCN1CCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N2O3/c23-18(16-7-3-1-4-8-16)15-19-21-11-12-22(19)13-14-25-20(24)17-9-5-2-6-10-17/h1-10,15,21H,11-14H2/b19-15+
InChIKeyOEJXRWFMZZSUNS-XDJHFCHBSA-N
MW336.39 g/mol
LogP2.47
Rot. Bonds6

About 2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate

2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate (PubChem CID 10664598) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate
PubChem CID10664598
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate
SMILESO=C(/C=C1\NCCN1CCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N2O3/c23-18(16-7-3-1-4-8-16)15-19-21-11-12-22(19)13-14-25-20(24)17-9-5-2-6-10-17/h1-10,15,21H,11-14H2/b19-15+
InChIKeyOEJXRWFMZZSUNS-XDJHFCHBSA-N
XLogP2.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate
CID 52951918
Ethyl 3-(7-oxo-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-8-yl)benzoate
CID 44308083
2-Propanol, 3-((2-(diethylamino)ethyl)amino)-, benzoate (ester), monohydrochloride
CID 214330
(E)-2-[2-(4-Bromobenzoylmethylene)imidazolidin-1-yl]ethyl 4-bromobenzoate
CID 10719980
[2-Oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-phenylbenzoate
CID 8536606
Ethanol, 2,2'-iminobis-, 1,1'-dibenzoate
CID 3084898
[1-[(1,3-Dimethyl-2,6-dioxopyrimidin-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-yl] benzoate
CID 11639615
(4-Benzoyloxypyrrolidin-1-ium-3-yl) benzoate
CID 134865958
2-[2-(Diethylamino)ethylamino]propyl benzoate
CID 214329
1-[2-(Diethylamino)ethylamino]propan-2-yl benzoate
CID 214331
ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate
CID 10265997
Ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate
CID 12026076

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate?
The IUPAC name of 2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate (CID 10664598) is 2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate.
What is the SMILES notation for 2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate?
The canonical SMILES for 2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate is O=C(/C=C1\NCCN1CCOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate?
The InChIKey is OEJXRWFMZZSUNS-XDJHFCHBSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-18(16-7-3-1-4-8-16)15-19-21-11-12-22(19)13-14-25-20(24)17-9-5-2-6-10-17/h1-10,15,21H,11-14H2/b19-15+.
What are the key properties of 2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate?
2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate has a molecular weight of 336.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate is sourced from PubChem (CID 10664598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).