1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone

C21H29N3O3 — CID 155991776

IUPAC1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
SMILESCCc1nccn1CC(=O)N1CCC(O)(COc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H29N3O3/c1-4-19-22-9-12-24(19)14-20(25)23-10-7-21(26,8-11-23)15-27-18-6-5-16(2)17(3)13-18/h5-6,9,12-13,26H,4,7-8,10-11,14-15H2,1-3H3
InChIKeyVWSHPLBZGBFFOJ-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.49
Rot. Bonds6

About 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone

1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone (PubChem CID 155991776) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
PubChem CID155991776
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
SMILESCCc1nccn1CC(=O)N1CCC(O)(COc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H29N3O3/c1-4-19-22-9-12-24(19)14-20(25)23-10-7-21(26,8-11-23)15-27-18-6-5-16(2)17(3)13-18/h5-6,9,12-13,26H,4,7-8,10-11,14-15H2,1-3H3
InChIKeyVWSHPLBZGBFFOJ-UHFFFAOYSA-N
XLogP2.49
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 132764139
N-[[1-[2-(2-ethylimidazol-1-yl)acetyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide
CID 56916459
[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 155991838
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155991801
2-[(3S)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]acetamide
CID 124945608
2-(2-ethylimidazol-1-yl)-1-(2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone
CID 56895286
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 155991845
9-[2-(2-ethylimidazol-1-yl)acetyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986058
ethyl 4-[2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 90561718
N-[2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-2-oxoethyl]acetamide
CID 155991676
1-(4-benzylpiperidin-1-yl)-2-[4-[(2-ethylimidazol-1-yl)methyl]-4-hydroxypiperidin-1-yl]ethanone
CID 92589518
3-(2-ethylimidazol-1-yl)-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 56744644

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone?
The IUPAC name of 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone (CID 155991776) is 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone is CCc1nccn1CC(=O)N1CCC(O)(COc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone?
The InChIKey is VWSHPLBZGBFFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-19-22-9-12-24(19)14-20(25)23-10-7-21(26,8-11-23)15-27-18-6-5-16(2)17(3)13-18/h5-6,9,12-13,26H,4,7-8,10-11,14-15H2,1-3H3.
What are the key properties of 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone?
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone has a molecular weight of 371.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone is sourced from PubChem (CID 155991776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).