1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate

C16H21NO3 — CID 141095807

IUPAC1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C16H21NO3/c1-3-16(18)20-13(2)15-6-4-5-14(11-15)12-17-7-9-19-10-8-17/h3-6,11,13H,1,7-10,12H2,2H3
InChIKeyAITWXNJXTRFCHL-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.31
Rot. Bonds5

About 1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate

1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate (PubChem CID 141095807) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate
PubChem CID141095807
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C16H21NO3/c1-3-16(18)20-13(2)15-6-4-5-14(11-15)12-17-7-9-19-10-8-17/h3-6,11,13H,1,7-10,12H2,2H3
InChIKeyAITWXNJXTRFCHL-UHFFFAOYSA-N
XLogP2.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate?
The IUPAC name of 1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate (CID 141095807) is 1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate?
The canonical SMILES for 1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate is C=CC(=O)OC(C)c1cccc(CN2CCOCC2)c1.
What is the InChIKey of 1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate?
The InChIKey is AITWXNJXTRFCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-16(18)20-13(2)15-6-4-5-14(11-15)12-17-7-9-19-10-8-17/h3-6,11,13H,1,7-10,12H2,2H3.
What are the key properties of 1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate?
1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 141095807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).