ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate

C22H27NO2Se — CID 101000301

IUPACethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate
SMILESCCOC(=O)/C(=N\[C@@H](C)c1ccccc1)C([Se]c1ccccc1)C(C)C
InChIInChI=1S/C22H27NO2Se/c1-5-25-22(24)20(23-17(4)18-12-8-6-9-13-18)21(16(2)3)26-19-14-10-7-11-15-19/h6-17,21H,5H2,1-4H3/b23-20-/t17-,21?/m0/s1
InChIKeyOIJLGKIELDVVDY-WIFUTKLYSA-N
MW416.42 g/mol
LogP4.23
Rot. Bonds8

About ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate

ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate (PubChem CID 101000301) has the molecular formula C22H27NO2Se and a molecular weight of 416.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate
PubChem CID101000301
Molecular FormulaC22H27NO2Se
Molecular Weight416.42 g/mol
Exact Mass417.12
IUPAC Nameethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate
SMILESCCOC(=O)/C(=N\[C@@H](C)c1ccccc1)C([Se]c1ccccc1)C(C)C
InChIInChI=1S/C22H27NO2Se/c1-5-25-22(24)20(23-17(4)18-12-8-6-9-13-18)21(16(2)3)26-19-14-10-7-11-15-19/h6-17,21H,5H2,1-4H3/b23-20-/t17-,21?/m0/s1
InChIKeyOIJLGKIELDVVDY-WIFUTKLYSA-N
XLogP4.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R,3R)-3-[[(1R)-1-phenylethyl]amino]-2-phenylselanylbutanoate
CID 101397119
diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate
CID 141472244
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl 2-(4-methylphenyl)-2-phenylselanylacetate
CID 15180539
ethyl N-(2-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7338518
ethyl (2S)-2-phenylpropanoate
CID 7204861
diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
(1R,2S)-1-hydroxy-1-phenyl-2-phenylselanylpentan-3-one
CID 101116588
propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate
CID 102405202
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate?
The IUPAC name of ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate (CID 101000301) is ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate?
The canonical SMILES for ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate is CCOC(=O)/C(=N\[C@@H](C)c1ccccc1)C([Se]c1ccccc1)C(C)C.
What is the InChIKey of ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate?
The InChIKey is OIJLGKIELDVVDY-WIFUTKLYSA-N. The full InChI is InChI=1S/C22H27NO2Se/c1-5-25-22(24)20(23-17(4)18-12-8-6-9-13-18)21(16(2)3)26-19-14-10-7-11-15-19/h6-17,21H,5H2,1-4H3/b23-20-/t17-,21?/m0/s1.
What are the key properties of ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate?
ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate has a molecular weight of 416.42 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate is sourced from PubChem (CID 101000301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).