1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C20H28N4O3 — CID 155991801

IUPAC1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1ccc(OCC2(O)CCN(C(=O)CCCn3cncn3)CC2)cc1C
InChIInChI=1S/C20H28N4O3/c1-16-5-6-18(12-17(16)2)27-13-20(26)7-10-23(11-8-20)19(25)4-3-9-24-15-21-14-22-24/h5-6,12,14-15,26H,3-4,7-11,13H2,1-2H3
InChIKeyBYZSVQNBXMLMFS-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.11
Rot. Bonds7

About 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 155991801) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID155991801
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1ccc(OCC2(O)CCN(C(=O)CCCn3cncn3)CC2)cc1C
InChIInChI=1S/C20H28N4O3/c1-16-5-6-18(12-17(16)2)27-13-20(26)7-10-23(11-8-20)19(25)4-3-9-24-15-21-14-22-24/h5-6,12,14-15,26H,3-4,7-11,13H2,1-2H3
InChIKeyBYZSVQNBXMLMFS-UHFFFAOYSA-N
XLogP2.11
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124947561
1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 135112142
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 155991776
4-[(6-methyl-3-pyridinyl)oxy]-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 70777488
[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 155991838
4-[(3,4-dimethylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-ol
CID 171700422
N-(3-chloro-4-methylphenyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepane-1-carboxamide
CID 138807567
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 155991595
1-[3-[(3-fluorophenoxy)methyl]-3-hydroxypyrrolidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 132770579
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 56907332
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 155991845

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 155991801) is 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is Cc1ccc(OCC2(O)CCN(C(=O)CCCn3cncn3)CC2)cc1C.
What is the InChIKey of 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is BYZSVQNBXMLMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-16-5-6-18(12-17(16)2)27-13-20(26)7-10-23(11-8-20)19(25)4-3-9-24-15-21-14-22-24/h5-6,12,14-15,26H,3-4,7-11,13H2,1-2H3.
What are the key properties of 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 372.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 155991801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).