1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C21H29N3O3 — CID 155991595

IUPAC1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCc1ccc(OCC2(O)CCCN(C(=O)CCCc3cn[nH]c3)C2)cc1C
InChIInChI=1S/C21H29N3O3/c1-16-7-8-19(11-17(16)2)27-15-21(26)9-4-10-24(14-21)20(25)6-3-5-18-12-22-23-13-18/h7-8,11-13,26H,3-6,9-10,14-15H2,1-2H3,(H,22,23)
InChIKeyDKVRAEDAKNECLI-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.78
Rot. Bonds7

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

1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 155991595) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID155991595
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCc1ccc(OCC2(O)CCCN(C(=O)CCCc3cn[nH]c3)C2)cc1C
InChIInChI=1S/C21H29N3O3/c1-16-7-8-19(11-17(16)2)27-15-21(26)9-4-10-24(14-21)20(25)6-3-5-18-12-22-23-13-18/h7-8,11-13,26H,3-6,9-10,14-15H2,1-2H3,(H,22,23)
InChIKeyDKVRAEDAKNECLI-UHFFFAOYSA-N
XLogP2.78
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-2-oxoethyl]acetamide
CID 155991676
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 171147036
1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 132765130
3-(2-methoxyethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine-3-carboxylic acid
CID 72915565
1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
CID 95726741
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-methoxypropan-1-one
CID 155990558
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155991801
2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-N,N-dimethylacetamide
CID 155991968
1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one
CID 164694201
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 155991731
2-(3,5-dimethylpyrazol-1-yl)-1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 155990946
2-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 155991983

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 155991595) is 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is Cc1ccc(OCC2(O)CCCN(C(=O)CCCc3cn[nH]c3)C2)cc1C.
What is the InChIKey of 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is DKVRAEDAKNECLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-16-7-8-19(11-17(16)2)27-15-21(26)9-4-10-24(14-21)20(25)6-3-5-18-12-22-23-13-18/h7-8,11-13,26H,3-6,9-10,14-15H2,1-2H3,(H,22,23).
What are the key properties of 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 371.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 155991595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).