3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one

C17H26N2O2 — CID 45239784

IUPAC3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one
SMILESCCCNCC1(O)CCCN(Cc2cccc(C)c2)C1=O
InChIInChI=1S/C17H26N2O2/c1-3-9-18-13-17(21)8-5-10-19(16(17)20)12-15-7-4-6-14(2)11-15/h4,6-7,11,18,21H,3,5,8-10,12-13H2,1-2H3
InChIKeyPJPLZUMXNKIDAF-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.85
Rot. Bonds6

About 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one

3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one (PubChem CID 45239784) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one.

Molecular Properties

Compound Name3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one
PubChem CID45239784
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one
SMILESCCCNCC1(O)CCCN(Cc2cccc(C)c2)C1=O
InChIInChI=1S/C17H26N2O2/c1-3-9-18-13-17(21)8-5-10-19(16(17)20)12-15-7-4-6-14(2)11-15/h4,6-7,11,18,21H,3,5,8-10,12-13H2,1-2H3
InChIKeyPJPLZUMXNKIDAF-UHFFFAOYSA-N
XLogP1.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one?
The IUPAC name of 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one (CID 45239784) is 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one.
What is the SMILES notation for 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one?
The canonical SMILES for 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one is CCCNCC1(O)CCCN(Cc2cccc(C)c2)C1=O.
What is the InChIKey of 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one?
The InChIKey is PJPLZUMXNKIDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-9-18-13-17(21)8-5-10-19(16(17)20)12-15-7-4-6-14(2)11-15/h4,6-7,11,18,21H,3,5,8-10,12-13H2,1-2H3.
What are the key properties of 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one?
3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one has a molecular weight of 290.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(propylaminomethyl)piperidin-2-one is sourced from PubChem (CID 45239784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).