[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone

C17H25NO4 — CID 126818930

IUPAC[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1cccc(C(=O)N2CC(C)CC(CO)C2)c1
InChIInChI=1S/C17H25NO4/c1-13-8-14(12-19)11-18(10-13)17(20)15-4-3-5-16(9-15)22-7-6-21-2/h3-5,9,13-14,19H,6-8,10-12H2,1-2H3
InChIKeyZJTIZIZFVBFHNR-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.80
Rot. Bonds6

About [3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone

[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone (PubChem CID 126818930) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is [3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
PubChem CID126818930
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
SMILESCOCCOc1cccc(C(=O)N2CC(C)CC(CO)C2)c1
InChIInChI=1S/C17H25NO4/c1-13-8-14(12-19)11-18(10-13)17(20)15-4-3-5-16(9-15)22-7-6-21-2/h3-5,9,13-14,19H,6-8,10-12H2,1-2H3
InChIKeyZJTIZIZFVBFHNR-UHFFFAOYSA-N
XLogP1.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 124589051
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 120657701
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone
CID 119484172
1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
CID 119414051
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 95319434
[(3R)-3-aminopyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 81469149
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 114802085
methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 112786430
(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149673
[3-(2-methoxyethoxy)phenyl]-(3-pyridin-3-ylpiperidin-1-yl)methanone
CID 126826318

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone?
The IUPAC name of [3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone (CID 126818930) is [3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone?
The canonical SMILES for [3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone is COCCOc1cccc(C(=O)N2CC(C)CC(CO)C2)c1.
What is the InChIKey of [3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone?
The InChIKey is ZJTIZIZFVBFHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-13-8-14(12-19)11-18(10-13)17(20)15-4-3-5-16(9-15)22-7-6-21-2/h3-5,9,13-14,19H,6-8,10-12H2,1-2H3.
What are the key properties of [3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone?
[3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone has a molecular weight of 307.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-5-methylpiperidin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone is sourced from PubChem (CID 126818930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).