1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one

C21H26N2O3 — CID 70750991

IUPAC1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one
SMILESCc1cccc(OCC2CCCN(C(=O)CCn3ccccc3=O)C2)c1
InChIInChI=1S/C21H26N2O3/c1-17-6-4-8-19(14-17)26-16-18-7-5-12-23(15-18)21(25)10-13-22-11-3-2-9-20(22)24/h2-4,6,8-9,11,14,18H,5,7,10,12-13,15-16H2,1H3
InChIKeyVFDWFWMSVHOWTL-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.86
Rot. Bonds6

About 1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one

1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one (PubChem CID 70750991) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one
PubChem CID70750991
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one
SMILESCc1cccc(OCC2CCCN(C(=O)CCn3ccccc3=O)C2)c1
InChIInChI=1S/C21H26N2O3/c1-17-6-4-8-19(14-17)26-16-18-7-5-12-23(15-18)21(25)10-13-22-11-3-2-9-20(22)24/h2-4,6,8-9,11,14,18H,5,7,10,12-13,15-16H2,1H3
InChIKeyVFDWFWMSVHOWTL-UHFFFAOYSA-N
XLogP2.86
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one?
The IUPAC name of 1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one (CID 70750991) is 1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one.
What is the SMILES notation for 1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one?
The canonical SMILES for 1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one is Cc1cccc(OCC2CCCN(C(=O)CCn3ccccc3=O)C2)c1.
What is the InChIKey of 1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one?
The InChIKey is VFDWFWMSVHOWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-17-6-4-8-19(14-17)26-16-18-7-5-12-23(15-18)21(25)10-13-22-11-3-2-9-20(22)24/h2-4,6,8-9,11,14,18H,5,7,10,12-13,15-16H2,1H3.
What are the key properties of 1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one?
1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one is sourced from PubChem (CID 70750991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).