1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one

C16H21NO2 — CID 53150712

IUPAC1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CCOc2ccccc2)CC1
InChIInChI=1S/C16H21NO2/c1-2-16(18)17-11-8-14(9-12-17)10-13-19-15-6-4-3-5-7-15/h2-7,14H,1,8-13H2
InChIKeyNZUDLYRTTDUGDI-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.88
Rot. Bonds5

About 1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one

1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 53150712) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID53150712
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CCOc2ccccc2)CC1
InChIInChI=1S/C16H21NO2/c1-2-16(18)17-11-8-14(9-12-17)10-13-19-15-6-4-3-5-7-15/h2-7,14H,1,8-13H2
InChIKeyNZUDLYRTTDUGDI-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one (CID 53150712) is 1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CCOc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NZUDLYRTTDUGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-16(18)17-11-8-14(9-12-17)10-13-19-15-6-4-3-5-7-15/h2-7,14H,1,8-13H2.
What are the key properties of 1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one?
1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenoxyethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53150712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).