1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one

C18H23NO3 — CID 23723313

IUPAC1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCCC(C(=O)c2cccc(OC)c2)C1
InChIInChI=1S/C18H23NO3/c1-3-4-10-17(20)19-11-6-8-15(13-19)18(21)14-7-5-9-16(12-14)22-2/h3,5,7,9,12,15H,1,4,6,8,10-11,13H2,2H3
InChIKeyCFLGWSFUOSMYPK-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.08
Rot. Bonds6

About 1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one

1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one (PubChem CID 23723313) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one
PubChem CID23723313
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCCC(C(=O)c2cccc(OC)c2)C1
InChIInChI=1S/C18H23NO3/c1-3-4-10-17(20)19-11-6-8-15(13-19)18(21)14-7-5-9-16(12-14)22-2/h3,5,7,9,12,15H,1,4,6,8,10-11,13H2,2H3
InChIKeyCFLGWSFUOSMYPK-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one (CID 23723313) is 1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCCC(C(=O)c2cccc(OC)c2)C1.
What is the InChIKey of 1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one?
The InChIKey is CFLGWSFUOSMYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-4-10-17(20)19-11-6-8-15(13-19)18(21)14-7-5-9-16(12-14)22-2/h3,5,7,9,12,15H,1,4,6,8,10-11,13H2,2H3.
What are the key properties of 1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one?
1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxybenzoyl)piperidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 23723313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).