[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate

C18H25NO4 — CID 55317010

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)CCOc1ccc(C)cc1
InChIInChI=1S/C18H25NO4/c1-5-19(12-14(2)3)17(20)13-23-18(21)10-11-22-16-8-6-15(4)7-9-16/h6-9H,2,5,10-13H2,1,3-4H3
InChIKeyNTDIRUBADHEPHG-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.73
Rot. Bonds9

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate (PubChem CID 55317010) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
PubChem CID55317010
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)CCOc1ccc(C)cc1
InChIInChI=1S/C18H25NO4/c1-5-19(12-14(2)3)17(20)13-23-18(21)10-11-22-16-8-6-15(4)7-9-16/h6-9H,2,5,10-13H2,1,3-4H3
InChIKeyNTDIRUBADHEPHG-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(4-methylphenoxy)-N-(2-methylprop-2-enyl)acetamide
CID 78762140
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316955
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55320204
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316893
N-ethyl-N-(2-methylprop-2-enyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 78790698
3-(3-aminophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)propanamide
CID 61118042
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 55516240
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 55316083
3-(4-aminophenoxy)-N-methyl-N-(2-methylprop-2-enyl)propanamide
CID 113498542
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] benzoate
CID 55319893
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(4-methylphenoxy)propanoate
CID 9139525

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate (CID 55317010) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate is C=C(C)CN(CC)C(=O)COC(=O)CCOc1ccc(C)cc1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The InChIKey is NTDIRUBADHEPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-19(12-14(2)3)17(20)13-23-18(21)10-11-22-16-8-6-15(4)7-9-16/h6-9H,2,5,10-13H2,1,3-4H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate has a molecular weight of 319.40 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 55317010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).