ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate

C19H23NO2 — CID 162664461

IUPACethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C(C)N(C)C)cc2)c1
InChIInChI=1S/C19H23NO2/c1-5-22-19(21)18-8-6-7-17(13-18)16-11-9-15(10-12-16)14(2)20(3)4/h6-14H,5H2,1-4H3
InChIKeyBCTZYVGYOHVINL-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.15
Rot. Bonds5

About ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate

ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate (PubChem CID 162664461) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate
PubChem CID162664461
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Nameethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C(C)N(C)C)cc2)c1
InChIInChI=1S/C19H23NO2/c1-5-22-19(21)18-8-6-7-17(13-18)16-11-9-15(10-12-16)14(2)20(3)4/h6-14H,5H2,1-4H3
InChIKeyBCTZYVGYOHVINL-UHFFFAOYSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate?
The IUPAC name of ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate (CID 162664461) is ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate?
The canonical SMILES for ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate is CCOC(=O)c1cccc(-c2ccc(C(C)N(C)C)cc2)c1.
What is the InChIKey of ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate?
The InChIKey is BCTZYVGYOHVINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-5-22-19(21)18-8-6-7-17(13-18)16-11-9-15(10-12-16)14(2)20(3)4/h6-14H,5H2,1-4H3.
What are the key properties of ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate?
ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate has a molecular weight of 297.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[1-(dimethylamino)ethyl]phenyl]benzoate is sourced from PubChem (CID 162664461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).