ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate

C21H25NO3 — CID 91713662

IUPACethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-2-25-21(24)14-13-20(23)22(17-19-11-7-4-8-12-19)16-15-18-9-5-3-6-10-18/h3-12H,2,13-17H2,1H3
InChIKeyXYVHSDANZJVMFG-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.60
Rot. Bonds9

About ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate

ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate (PubChem CID 91713662) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
PubChem CID91713662
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-2-25-21(24)14-13-20(23)22(17-19-11-7-4-8-12-19)16-15-18-9-5-3-6-10-18/h3-12H,2,13-17H2,1H3
InChIKeyXYVHSDANZJVMFG-UHFFFAOYSA-N
XLogP3.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
ethyl 3-[2-phenylethyl(propanoyl)amino]propanoate
CID 20621418
N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 3-[benzyl-[2-(2-methylphenyl)acetyl]amino]propanoate
CID 43910778
ethyl 3-[4-[methyl(2-phenylethyl)amino]phenyl]propanoate
CID 59859894
ethyl 2-[benzyl(hexanoyl)amino]acetate
CID 78978694
ethyl 2-[benzyl(3-ethoxypropanoyl)amino]acetate
CID 78925570
ethyl 4-[[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate
CID 3661314
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55386363
ethyl 4-[benzyl(cyclopropyl)amino]-4-oxobutanoate
CID 60725115
ethyl 2-[[2-[benzyl-[2-[benzyl-[2-[(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl]amino]-2-oxoethyl]amino]acetate
CID 10768459

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate (CID 91713662) is ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate?
The InChIKey is XYVHSDANZJVMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-25-21(24)14-13-20(23)22(17-19-11-7-4-8-12-19)16-15-18-9-5-3-6-10-18/h3-12H,2,13-17H2,1H3.
What are the key properties of ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate?
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate has a molecular weight of 339.44 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 91713662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).