2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate

C16H23NO3 — CID 648025

IUPAC2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate
SMILESCN(C)CCOC(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C16H23NO3/c1-17(2)10-13-20-15(18)16(8-11-19-12-9-16)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3
InChIKeyVHNHOBKTWVIXIL-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.84
Rot. Bonds5

About 2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate

2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate (PubChem CID 648025) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate
PubChem CID648025
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate
SMILESCN(C)CCOC(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C16H23NO3/c1-17(2)10-13-20-15(18)16(8-11-19-12-9-16)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3
InChIKeyVHNHOBKTWVIXIL-UHFFFAOYSA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate (CID 648025) is 2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate is CN(C)CCOC(=O)C1(c2ccccc2)CCOCC1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate?
The InChIKey is VHNHOBKTWVIXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(2)10-13-20-15(18)16(8-11-19-12-9-16)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate?
2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-phenyloxane-4-carboxylate is sourced from PubChem (CID 648025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).