2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone

C20H25N3O3 — CID 96572781

IUPAC2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2CCCC[C@H]2CCn2ccnc2)cc1
InChIInChI=1S/C20H25N3O3/c1-16(24)17-5-7-19(8-6-17)26-14-20(25)23-11-3-2-4-18(23)9-12-22-13-10-21-15-22/h5-8,10,13,15,18H,2-4,9,11-12,14H2,1H3/t18-/m0/s1
InChIKeyVOCLOZZQFQZFGH-SFHVURJKSA-N
MW355.44 g/mol
LogP2.94
Rot. Bonds7

About 2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone

2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone (PubChem CID 96572781) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone
PubChem CID96572781
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2CCCC[C@H]2CCn2ccnc2)cc1
InChIInChI=1S/C20H25N3O3/c1-16(24)17-5-7-19(8-6-17)26-14-20(25)23-11-3-2-4-18(23)9-12-22-13-10-21-15-22/h5-8,10,13,15,18H,2-4,9,11-12,14H2,1H3/t18-/m0/s1
InChIKeyVOCLOZZQFQZFGH-SFHVURJKSA-N
XLogP2.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethoxyphenyl)-[(2R)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone
CID 96573519
1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 96571230
1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 70730119
1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 70740922
(2,3-dimethylquinoxalin-6-yl)-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]methanone
CID 70714193
2-(4-methylphenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52984439
[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 99990711
4-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 7931483
1-[(2S)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 95553144
3-[2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]benzonitrile
CID 56744202
1-[2-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one;1-[4-(2-imidazol-1-ylethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 67753486
2-(4-chlorophenoxy)-1-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
CID 52985039

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone (CID 96572781) is 2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone is CC(=O)c1ccc(OCC(=O)N2CCCC[C@H]2CCn2ccnc2)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone?
The InChIKey is VOCLOZZQFQZFGH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-16(24)17-5-7-19(8-6-17)26-14-20(25)23-11-3-2-4-18(23)9-12-22-13-10-21-15-22/h5-8,10,13,15,18H,2-4,9,11-12,14H2,1H3/t18-/m0/s1.
What are the key properties of 2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone?
2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone has a molecular weight of 355.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)-1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 96572781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).