1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one

C12H17N3O — CID 146081021

IUPAC1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1c1cncn1C
InChIInChI=1S/C12H17N3O/c1-3-12(16)15-7-5-4-6-10(15)11-8-13-9-14(11)2/h3,8-10H,1,4-7H2,2H3
InChIKeyFBOSEBKQVZJVND-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.66
Rot. Bonds2

About 1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one

1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 146081021) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID146081021
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1c1cncn1C
InChIInChI=1S/C12H17N3O/c1-3-12(16)15-7-5-4-6-10(15)11-8-13-9-14(11)2/h3,8-10H,1,4-7H2,2H3
InChIKeyFBOSEBKQVZJVND-UHFFFAOYSA-N
XLogP1.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one (CID 146081021) is 1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC1c1cncn1C.
What is the InChIKey of 1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FBOSEBKQVZJVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-12(16)15-7-5-4-6-10(15)11-8-13-9-14(11)2/h3,8-10H,1,4-7H2,2H3.
What are the key properties of 1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one?
1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 219.29 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylimidazol-4-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146081021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).