[2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate

C21H27NO3 — CID 24835689

IUPAC[2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate
SMILESCC(C)N(C)CCOCC(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NO3/c1-17(2)22(3)14-15-24-16-20(18-10-6-4-7-11-18)25-21(23)19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3
InChIKeyWJMIRGKVGWFJLX-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.94
Rot. Bonds9

About [2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate

[2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate (PubChem CID 24835689) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate.

Molecular Properties

Compound Name[2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate
PubChem CID24835689
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate
SMILESCC(C)N(C)CCOCC(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NO3/c1-17(2)22(3)14-15-24-16-20(18-10-6-4-7-11-18)25-21(23)19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3
InChIKeyWJMIRGKVGWFJLX-UHFFFAOYSA-N
XLogP3.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate?
The IUPAC name of [2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate (CID 24835689) is [2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate.
What is the SMILES notation for [2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate?
The canonical SMILES for [2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate is CC(C)N(C)CCOCC(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate?
The InChIKey is WJMIRGKVGWFJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-17(2)22(3)14-15-24-16-20(18-10-6-4-7-11-18)25-21(23)19-12-8-5-9-13-19/h4-13,17,20H,14-16H2,1-3H3.
What are the key properties of [2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate?
[2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate has a molecular weight of 341.45 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[methyl(propan-2-yl)amino]ethoxy]-1-phenylethyl] benzoate is sourced from PubChem (CID 24835689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).