3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one

C17H25NO4 — CID 126508556

IUPAC3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one
SMILESCOCCCOc1cc(C2CN(C)CCC2=O)ccc1OC
InChIInChI=1S/C17H25NO4/c1-18-8-7-15(19)14(12-18)13-5-6-16(21-3)17(11-13)22-10-4-9-20-2/h5-6,11,14H,4,7-10,12H2,1-3H3
InChIKeyPCIUKCIMXADRTR-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.10
Rot. Bonds7

About 3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one

3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one (PubChem CID 126508556) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one
PubChem CID126508556
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one
SMILESCOCCCOc1cc(C2CN(C)CCC2=O)ccc1OC
InChIInChI=1S/C17H25NO4/c1-18-8-7-15(19)14(12-18)13-5-6-16(21-3)17(11-13)22-10-4-9-20-2/h5-6,11,14H,4,7-10,12H2,1-3H3
InChIKeyPCIUKCIMXADRTR-UHFFFAOYSA-N
XLogP2.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one?
The IUPAC name of 3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one (CID 126508556) is 3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one.
What is the SMILES notation for 3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one?
The canonical SMILES for 3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one is COCCCOc1cc(C2CN(C)CCC2=O)ccc1OC.
What is the InChIKey of 3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one?
The InChIKey is PCIUKCIMXADRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-18-8-7-15(19)14(12-18)13-5-6-16(21-3)17(11-13)22-10-4-9-20-2/h5-6,11,14H,4,7-10,12H2,1-3H3.
What are the key properties of 3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one?
3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one has a molecular weight of 307.39 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one is sourced from PubChem (CID 126508556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).