ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate

C15H19N3O3 — CID 132776206

IUPACethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C(N)=O)C1=NCCN1Cc1ccccc1
InChIInChI=1S/C15H19N3O3/c1-2-21-15(20)12(13(16)19)14-17-8-9-18(14)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H2,16,19)
InChIKeyGEEDBORDDPWOGS-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.57
Rot. Bonds6

About ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate

ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate (PubChem CID 132776206) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate
PubChem CID132776206
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C(N)=O)C1=NCCN1Cc1ccccc1
InChIInChI=1S/C15H19N3O3/c1-2-21-15(20)12(13(16)19)14-17-8-9-18(14)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H2,16,19)
InChIKeyGEEDBORDDPWOGS-UHFFFAOYSA-N
XLogP0.57
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 10496631
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ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
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(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
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diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
CID 14883639
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl 2-[1-benzyl-5-(hydroxymethyl)-6-oxo-2,3-dihydropyridin-4-yl]butanoate
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2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate
CID 2780386

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate (CID 132776206) is ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate is CCOC(=O)C(C(N)=O)C1=NCCN1Cc1ccccc1.
What is the InChIKey of ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate?
The InChIKey is GEEDBORDDPWOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-21-15(20)12(13(16)19)14-17-8-9-18(14)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H2,16,19).
What are the key properties of ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate?
ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate has a molecular weight of 289.34 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(1-benzyl-4,5-dihydroimidazol-2-yl)-3-oxopropanoate is sourced from PubChem (CID 132776206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).