(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

C18H21N3O — CID 110104334

IUPAC(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cn(C)c(C2CCCN2C(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C18H21N3O/c1-14-13-20(2)18(19-14)16-9-6-12-21(16)17(22)11-10-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,16H,6,9,12H2,1-2H3/b11-10+
InChIKeyRKMLOBPNKMPFQX-ZHACJKMWSA-N
MW295.39 g/mol
LogP3.11
Rot. Bonds3

About (E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 110104334) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is (E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID110104334
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cn(C)c(C2CCCN2C(=O)/C=C/c2ccccc2)n1
InChIInChI=1S/C18H21N3O/c1-14-13-20(2)18(19-14)16-9-6-12-21(16)17(22)11-10-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,16H,6,9,12H2,1-2H3/b11-10+
InChIKeyRKMLOBPNKMPFQX-ZHACJKMWSA-N
XLogP3.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.11
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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Related Compounds

(E)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110091124
(E)-1-[2-[6-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110107615
1-[2-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 171140260
1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 4222127
(E)-1-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 175652538
(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 125005357
[(2R)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 125005800
1-[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 124941800
(E)-1-[(2S)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 125007040
(E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 42765189
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 95270198
(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 13430534

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (CID 110104334) is (E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is Cc1cn(C)c(C2CCCN2C(=O)/C=C/c2ccccc2)n1.
What is the InChIKey of (E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is RKMLOBPNKMPFQX-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H21N3O/c1-14-13-20(2)18(19-14)16-9-6-12-21(16)17(22)11-10-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,16H,6,9,12H2,1-2H3/b11-10+.
What are the key properties of (E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 295.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 110104334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).