[2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate

C16H20N2O4 — CID 7147727

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCCCC(=O)OCC(=O)NCCC#N)cc1
InChIInChI=1S/C16H20N2O4/c1-13-5-7-14(8-6-13)21-11-2-4-16(20)22-12-15(19)18-10-3-9-17/h5-8H,2-4,10-12H2,1H3,(H,18,19)
InChIKeyLPAIGEZAKJOMDQ-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.73
Rot. Bonds9

About [2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate

[2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate (PubChem CID 7147727) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
PubChem CID7147727
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
SMILESCc1ccc(OCCCC(=O)OCC(=O)NCCC#N)cc1
InChIInChI=1S/C16H20N2O4/c1-13-5-7-14(8-6-13)21-11-2-4-16(20)22-12-15(19)18-10-3-9-17/h5-8H,2-4,10-12H2,1H3,(H,18,19)
InChIKeyLPAIGEZAKJOMDQ-UHFFFAOYSA-N
XLogP1.73
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
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-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetamide
CID 18124582
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
[2-oxo-2-(pentylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 55402588
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316955
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate
CID 8578548
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 7210258
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925466
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 8578327
N-cyano-4-(4-methylphenoxy)butanamide
CID 79195319
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-methylphenoxy)propanoate
CID 9139525
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78933215
N-(3-aminopropyl)-2-(4-methylphenoxy)acetamide;hydrochloride
CID 119405354

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate (CID 7147727) is [2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate is Cc1ccc(OCCCC(=O)OCC(=O)NCCC#N)cc1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
The InChIKey is LPAIGEZAKJOMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-13-5-7-14(8-6-13)21-11-2-4-16(20)22-12-15(19)18-10-3-9-17/h5-8H,2-4,10-12H2,1H3,(H,18,19).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate has a molecular weight of 304.35 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate is sourced from PubChem (CID 7147727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).