2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate

C18H24N2O4 — CID 54790631

IUPAC2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)N(CCC#N)CCc1ccccc1
InChIInChI=1S/C18H24N2O4/c1-23-14-15-24-18(22)9-8-17(21)20(12-5-11-19)13-10-16-6-3-2-4-7-16/h2-4,6-7H,5,8-10,12-15H2,1H3
InChIKeyRTHYTTBKFPJPEP-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.94
Rot. Bonds11

About 2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate

2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate (PubChem CID 54790631) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate
PubChem CID54790631
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)N(CCC#N)CCc1ccccc1
InChIInChI=1S/C18H24N2O4/c1-23-14-15-24-18(22)9-8-17(21)20(12-5-11-19)13-10-16-6-3-2-4-7-16/h2-4,6-7H,5,8-10,12-15H2,1H3
InChIKeyRTHYTTBKFPJPEP-UHFFFAOYSA-N
XLogP1.94
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-2-(2-methoxyphenoxy)-N-(2-phenylethyl)acetamide
CID 54790706
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
CID 91713662
N-(2-aminoethyl)-3-methoxy-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886289
3-[2-methoxyethyl(2-phenylethyl)amino]propanenitrile
CID 62050074
N',N'-bis(2-phenylethyl)butanediamide
CID 70184693
2-chloro-N-(2-cyanoethyl)-N-(2-phenylethyl)propanamide
CID 82102572
N-(2-cyanoethyl)-N-(2-phenylethyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 54790525
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
N-benzyl-N-(2-cyanoethyl)butanamide
CID 43911640
ethyl 3-[2-phenylethyl(propanoyl)amino]propanoate
CID 20621418
2-phenylethyl 4-methoxybutanoate
CID 78885647
2-cyano-N-(2-cyanoethyl)-N-(2-methoxyethyl)-3-phenylpropanamide
CID 63286555

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate (CID 54790631) is 2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate is COCCOC(=O)CCC(=O)N(CCC#N)CCc1ccccc1.
What is the InChIKey of 2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate?
The InChIKey is RTHYTTBKFPJPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-23-14-15-24-18(22)9-8-17(21)20(12-5-11-19)13-10-16-6-3-2-4-7-16/h2-4,6-7H,5,8-10,12-15H2,1H3.
What are the key properties of 2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate?
2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate has a molecular weight of 332.40 g/mol, XLogP of 1.94, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[2-cyanoethyl(2-phenylethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 54790631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).