2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone

C21H27N3O2 — CID 58870180

IUPAC2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone
SMILESCOc1cc(C)c(/C=C/C2CCN(C(=O)Cn3ccnc3)CC2)c(C)c1
InChIInChI=1S/C21H27N3O2/c1-16-12-19(26-3)13-17(2)20(16)5-4-18-6-9-24(10-7-18)21(25)14-23-11-8-22-15-23/h4-5,8,11-13,15,18H,6-7,9-10,14H2,1-3H3/b5-4+
InChIKeyBSYOTMOPDHYSTF-SNAWJCMRSA-N
MW353.47 g/mol
LogP3.46
Rot. Bonds5

About 2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone

2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone (PubChem CID 58870180) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone
PubChem CID58870180
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone
SMILESCOc1cc(C)c(/C=C/C2CCN(C(=O)Cn3ccnc3)CC2)c(C)c1
InChIInChI=1S/C21H27N3O2/c1-16-12-19(26-3)13-17(2)20(16)5-4-18-6-9-24(10-7-18)21(25)14-23-11-8-22-15-23/h4-5,8,11-13,15,18H,6-7,9-10,14H2,1-3H3/b5-4+
InChIKeyBSYOTMOPDHYSTF-SNAWJCMRSA-N
XLogP3.46
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 10366310
1-(4-benzylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 110855809
1-(4-ethylpiperazin-1-yl)-2-imidazol-1-ylethanone
CID 110849987
1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 10000480
1-[4-[(E)-2-(3-methoxyphenyl)ethenyl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 59686356
1-(3-ethenylpiperidin-1-yl)-2-imidazol-1-ylethanone
CID 144507524
2-imidazol-1-yl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110854224
2-imidazol-1-yl-1-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 124983601
2-[(3S)-3-aminopiperidin-1-yl]-1-[4-[2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone
CID 67442460
1-(3-aminoazetidin-1-yl)-2-imidazol-1-ylethanone
CID 130585938
(2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42431804
2-imidazol-1-yl-1-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]ethanone
CID 3078457

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone (CID 58870180) is 2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone is COc1cc(C)c(/C=C/C2CCN(C(=O)Cn3ccnc3)CC2)c(C)c1.
What is the InChIKey of 2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone?
The InChIKey is BSYOTMOPDHYSTF-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-12-19(26-3)13-17(2)20(16)5-4-18-6-9-24(10-7-18)21(25)14-23-11-8-22-15-23/h4-5,8,11-13,15,18H,6-7,9-10,14H2,1-3H3/b5-4+.
What are the key properties of 2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone?
2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-1-[4-[(E)-2-(4-methoxy-2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 58870180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).