1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one

C21H29N3O4 — CID 110221634

IUPAC1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
SMILESCCC(Oc1ccccc1OC)C(=O)N1CCC(O)(Cn2ccnc2C)CC1
InChIInChI=1S/C21H29N3O4/c1-4-17(28-19-8-6-5-7-18(19)27-3)20(25)23-12-9-21(26,10-13-23)15-24-14-11-22-16(24)2/h5-8,11,14,17,26H,4,9-10,12-13,15H2,1-3H3
InChIKeyHEJNDWLVTPSQDE-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.41
Rot. Bonds7

About 1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one

1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one (PubChem CID 110221634) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
PubChem CID110221634
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
SMILESCCC(Oc1ccccc1OC)C(=O)N1CCC(O)(Cn2ccnc2C)CC1
InChIInChI=1S/C21H29N3O4/c1-4-17(28-19-8-6-5-7-18(19)27-3)20(25)23-12-9-21(26,10-13-23)15-24-14-11-22-16(24)2/h5-8,11,14,17,26H,4,9-10,12-13,15H2,1-3H3
InChIKeyHEJNDWLVTPSQDE-UHFFFAOYSA-N
XLogP2.41
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 110221640
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 28551833
[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 92565758
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenoxy)butan-1-one
CID 9173128
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 40696529
(4R,5S)-4-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]-5-phenyloxolan-2-one
CID 92565731
[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone
CID 46955376
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
2-(2-fluorophenoxy)-1-morpholin-4-ylbutan-1-one
CID 53286283
2-(3,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 132657409
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 110221629

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one?
The IUPAC name of 1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one (CID 110221634) is 1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one?
The canonical SMILES for 1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one is CCC(Oc1ccccc1OC)C(=O)N1CCC(O)(Cn2ccnc2C)CC1.
What is the InChIKey of 1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one?
The InChIKey is HEJNDWLVTPSQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-4-17(28-19-8-6-5-7-18(19)27-3)20(25)23-12-9-21(26,10-13-23)15-24-14-11-22-16(24)2/h5-8,11,14,17,26H,4,9-10,12-13,15H2,1-3H3.
What are the key properties of 1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one?
1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one has a molecular weight of 387.48 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one is sourced from PubChem (CID 110221634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).