2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone

C24H33N3O3 — CID 154818401

IUPAC2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)COc2ccccc2-c2nccn2[C@@H]2CCC[C@H](CO)C2)CC1
InChIInChI=1S/C24H33N3O3/c1-18-9-12-26(13-10-18)23(29)17-30-22-8-3-2-7-21(22)24-25-11-14-27(24)20-6-4-5-19(15-20)16-28/h2-3,7-8,11,14,18-20,28H,4-6,9-10,12-13,15-17H2,1H3/t19-,20+/m0/s1
InChIKeyCQTWYCYQPVZMIS-VQTJNVASSA-N
MW411.55 g/mol
LogP3.91
Rot. Bonds6

About 2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone

2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 154818401) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID154818401
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)COc2ccccc2-c2nccn2[C@@H]2CCC[C@H](CO)C2)CC1
InChIInChI=1S/C24H33N3O3/c1-18-9-12-26(13-10-18)23(29)17-30-22-8-3-2-7-21(22)24-25-11-14-27(24)20-6-4-5-19(15-20)16-28/h2-3,7-8,11,14,18-20,28H,4-6,9-10,12-13,15-17H2,1H3/t19-,20+/m0/s1
InChIKeyCQTWYCYQPVZMIS-VQTJNVASSA-N
XLogP3.91
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

acetic acid;2-[2-[1-[(3S,4S)-3-hydroxypiperidin-4-yl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
CID 155940414
[(1S,3R)-3-[2-(4-fluoro-2-methylphenyl)imidazol-1-yl]cyclohexyl]methanol
CID 155505550
methyl 6-[1-[(1R,3R)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]pyridine-2-carboxylate
CID 165421967
2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389
2-[2-[1-(oxolan-3-yl)imidazol-2-yl]phenoxy]acetic acid
CID 154569273
[(1S,3R)-3-[2-[2-(dimethylamino)pyrimidin-5-yl]imidazol-1-yl]cyclohexyl]methanol
CID 154823973
1-(4-methylpiperidin-1-yl)-2-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethanone
CID 50753324
2-(2-aminophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43133117
1-(4-acetylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone
CID 35741660
N,N-dimethyl-1-[2-(2-phenylphenoxy)acetyl]piperidine-4-carboxamide
CID 78779545
1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 55950590
2-amino-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394230

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone (CID 154818401) is 2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)COc2ccccc2-c2nccn2[C@@H]2CCC[C@H](CO)C2)CC1.
What is the InChIKey of 2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is CQTWYCYQPVZMIS-VQTJNVASSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-18-9-12-26(13-10-18)23(29)17-30-22-8-3-2-7-21(22)24-25-11-14-27(24)20-6-4-5-19(15-20)16-28/h2-3,7-8,11,14,18-20,28H,4-6,9-10,12-13,15-17H2,1H3/t19-,20+/m0/s1.
What are the key properties of 2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone?
2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 411.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]imidazol-2-yl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 154818401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).