[2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate

C19H22N2O3 — CID 4101936

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(N(C)C)cc1)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-14(15-7-5-4-6-8-15)20-18(22)13-24-19(23)16-9-11-17(12-10-16)21(2)3/h4-12,14H,13H2,1-3H3,(H,20,22)
InChIKeyVTIHANDWDOMWQR-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.79
Rot. Bonds6

About [2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate

[2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate (PubChem CID 4101936) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate
PubChem CID4101936
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(N(C)C)cc1)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-14(15-7-5-4-6-8-15)20-18(22)13-24-19(23)16-9-11-17(12-10-16)21(2)3/h4-12,14H,13H2,1-3H3,(H,20,22)
InChIKeyVTIHANDWDOMWQR-UHFFFAOYSA-N
XLogP2.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate (CID 4101936) is [2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate is CC(NC(=O)COC(=O)c1ccc(N(C)C)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate?
The InChIKey is VTIHANDWDOMWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14(15-7-5-4-6-8-15)20-18(22)13-24-19(23)16-9-11-17(12-10-16)21(2)3/h4-12,14H,13H2,1-3H3,(H,20,22).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate has a molecular weight of 326.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 4101936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).