1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one

C17H27N3O — CID 72865969

IUPAC1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one
SMILESCC(C)=CCCC1(C)CCC(=O)N(CCc2cnc[nH]2)C1
InChIInChI=1S/C17H27N3O/c1-14(2)5-4-8-17(3)9-6-16(21)20(12-17)10-7-15-11-18-13-19-15/h5,11,13H,4,6-10,12H2,1-3H3,(H,18,19)
InChIKeyXTHRBTQIMLMFCR-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.33
Rot. Bonds6

About 1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one

1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one (PubChem CID 72865969) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one
PubChem CID72865969
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one
SMILESCC(C)=CCCC1(C)CCC(=O)N(CCc2cnc[nH]2)C1
InChIInChI=1S/C17H27N3O/c1-14(2)5-4-8-17(3)9-6-16(21)20(12-17)10-7-15-11-18-13-19-15/h5,11,13H,4,6-10,12H2,1-3H3,(H,18,19)
InChIKeyXTHRBTQIMLMFCR-UHFFFAOYSA-N
XLogP3.33
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one?
The IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one (CID 72865969) is 1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one.
What is the SMILES notation for 1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one?
The canonical SMILES for 1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one is CC(C)=CCCC1(C)CCC(=O)N(CCc2cnc[nH]2)C1.
What is the InChIKey of 1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one?
The InChIKey is XTHRBTQIMLMFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14(2)5-4-8-17(3)9-6-16(21)20(12-17)10-7-15-11-18-13-19-15/h5,11,13H,4,6-10,12H2,1-3H3,(H,18,19).
What are the key properties of 1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one?
1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one has a molecular weight of 289.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one is sourced from PubChem (CID 72865969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).