[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate

C18H23NO4 — CID 55325002

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-4-19(12-14(2)3)17(21)13-23-18(22)11-10-16(20)15-8-6-5-7-9-15/h5-9H,2,4,10-13H2,1,3H3
InChIKeyJVVROYNWLQWLRZ-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.62
Rot. Bonds9

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate (PubChem CID 55325002) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
PubChem CID55325002
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-4-19(12-14(2)3)17(21)13-23-18(22)11-10-16(20)15-8-6-5-7-9-15/h5-9H,2,4,10-13H2,1,3H3
InChIKeyJVVROYNWLQWLRZ-UHFFFAOYSA-N
XLogP2.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.62
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-oxo-4-phenylbutanoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate (CID 55325002) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate is C=C(C)CN(CC)C(=O)COC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The InChIKey is JVVROYNWLQWLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-19(12-14(2)3)17(21)13-23-18(22)11-10-16(20)15-8-6-5-7-9-15/h5-9H,2,4,10-13H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate has a molecular weight of 317.38 g/mol, XLogP of 2.62, 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-oxo-4-phenylbutanoate is sourced from PubChem (CID 55325002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).