(E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one

C12H17N3O — CID 110470223

IUPAC(E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C12H17N3O/c1-2-3-11(16)15-8-4-10(5-9-15)12-13-6-7-14-12/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,13,14)/b3-2+
InChIKeyRRHRKLZUZVRHHX-NSCUHMNNSA-N
MW219.29 g/mol
LogP1.69
Rot. Bonds2

About (E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one

(E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one (PubChem CID 110470223) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one
PubChem CID110470223
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(c2ncc[nH]2)CC1
InChIInChI=1S/C12H17N3O/c1-2-3-11(16)15-8-4-10(5-9-15)12-13-6-7-14-12/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,13,14)/b3-2+
InChIKeyRRHRKLZUZVRHHX-NSCUHMNNSA-N
XLogP1.69
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methylbutan-1-one
CID 110481474
3-chloro-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 110480830
[4-(1H-imidazol-2-yl)piperidin-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 70749250
4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
CID 70773690
N-(2,2-dimethylpropyl)-4-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 110748389
5-[4-(1H-imidazol-2-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 110482691
(2S)-2-amino-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-4-methylpentan-1-one
CID 110482490
[4-(1H-imidazol-2-yl)piperidin-1-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
CID 74242488
(E)-1-[4-(4-fluorophenyl)piperidin-1-yl]but-2-en-1-one
CID 18723464
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2,2-diphenylethanone
CID 110725800
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110725820
[4-(1H-imidazol-2-yl)piperidin-1-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 74243551

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one (CID 110470223) is (E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCC(c2ncc[nH]2)CC1.
What is the InChIKey of (E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is RRHRKLZUZVRHHX-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-3-11(16)15-8-4-10(5-9-15)12-13-6-7-14-12/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one?
(E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 219.29 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 110470223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).