ethyl 2-imino-4-phenylbutanoate

C12H15NO2 — CID 89001230

IUPACethyl 2-imino-4-phenylbutanoate
SMILES[H]/N=C(/CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C12H15NO2/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,13H,2,8-9H2,1H3/b13-11-
InChIKeyCKHJPXCFVQOMPR-QBFSEMIESA-N
MW205.26 g/mol
LogP2.20
Rot. Bonds5

About ethyl 2-imino-4-phenylbutanoate

ethyl 2-imino-4-phenylbutanoate (PubChem CID 89001230) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl 2-imino-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-imino-4-phenylbutanoate
PubChem CID89001230
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl 2-imino-4-phenylbutanoate
SMILES[H]/N=C(/CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C12H15NO2/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,13H,2,8-9H2,1H3/b13-11-
InChIKeyCKHJPXCFVQOMPR-QBFSEMIESA-N
XLogP2.20
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-imino-5-phenylpentanoate
CID 58878336
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
ethyl 2-benzhydrylidene-4-phenylbutanoate
CID 102018075
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
CID 154407365
ethyl carbonochloridate;3-phenylpropanoic acid
CID 174421016
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
ethyl 2-imino-3-sulfanylpropanoate
CID 23182282
(E)-3-ethoxy-2-methyl-5-phenylpent-2-enoic acid
CID 101358175
ethyl 3-phenylpropanoate;propanal
CID 90891703
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-4-phenylbutanoate?
The IUPAC name of ethyl 2-imino-4-phenylbutanoate (CID 89001230) is ethyl 2-imino-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-imino-4-phenylbutanoate?
The canonical SMILES for ethyl 2-imino-4-phenylbutanoate is [H]/N=C(/CCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-imino-4-phenylbutanoate?
The InChIKey is CKHJPXCFVQOMPR-QBFSEMIESA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,13H,2,8-9H2,1H3/b13-11-.
What are the key properties of ethyl 2-imino-4-phenylbutanoate?
ethyl 2-imino-4-phenylbutanoate has a molecular weight of 205.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-4-phenylbutanoate is sourced from PubChem (CID 89001230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).