[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate

C19H20ClNO3 — CID 4876593

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate
SMILESCC(CC(=O)OCC(=O)NCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-14(16-5-3-2-4-6-16)11-19(23)24-13-18(22)21-12-15-7-9-17(20)10-8-15/h2-10,14H,11-13H2,1H3,(H,21,22)
InChIKeyVGGCPHRYBZXTOY-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.69
Rot. Bonds7

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate (PubChem CID 4876593) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate
PubChem CID4876593
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate
SMILESCC(CC(=O)OCC(=O)NCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-14(16-5-3-2-4-6-16)11-19(23)24-13-18(22)21-12-15-7-9-17(20)10-8-15/h2-10,14H,11-13H2,1H3,(H,21,22)
InChIKeyVGGCPHRYBZXTOY-UHFFFAOYSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate (CID 4876593) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate is CC(CC(=O)OCC(=O)NCc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate?
The InChIKey is VGGCPHRYBZXTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-14(16-5-3-2-4-6-16)11-19(23)24-13-18(22)21-12-15-7-9-17(20)10-8-15/h2-10,14H,11-13H2,1H3,(H,21,22).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate has a molecular weight of 345.83 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-phenylbutanoate is sourced from PubChem (CID 4876593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).