[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

C19H25NO4 — CID 55306110

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)CCC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25NO4/c1-5-20(12-14(2)3)18(22)13-24-19(23)11-10-17(21)16-8-6-15(4)7-9-16/h6-9H,2,5,10-13H2,1,3-4H3
InChIKeyAJJITWXAXFIPHV-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.93
Rot. Bonds9

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 55306110) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID55306110
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)CCC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25NO4/c1-5-20(12-14(2)3)18(22)13-24-19(23)11-10-17(21)16-8-6-15(4)7-9-16/h6-9H,2,5,10-13H2,1,3-4H3
InChIKeyAJJITWXAXFIPHV-UHFFFAOYSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 55306110) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is C=C(C)CN(CC)C(=O)COC(=O)CCC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is AJJITWXAXFIPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-20(12-14(2)3)18(22)13-24-19(23)11-10-17(21)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] 4-(4-methylphenyl)-4-oxobutanoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 331.41 g/mol, XLogP of 2.93, 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] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 55306110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).