[4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone

C17H21NO3 — CID 115999970

IUPAC[4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
SMILESCc1cc(C#CCO)cc(C(=O)N2CCC(CO)CC2)c1
InChIInChI=1S/C17H21NO3/c1-13-9-15(3-2-8-19)11-16(10-13)17(21)18-6-4-14(12-20)5-7-18/h9-11,14,19-20H,4-8,12H2,1H3
InChIKeyKKEZLZMUQDOZKR-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.18
Rot. Bonds2

About [4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone

[4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone (PubChem CID 115999970) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
PubChem CID115999970
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
SMILESCc1cc(C#CCO)cc(C(=O)N2CCC(CO)CC2)c1
InChIInChI=1S/C17H21NO3/c1-13-9-15(3-2-8-19)11-16(10-13)17(21)18-6-4-14(12-20)5-7-18/h9-11,14,19-20H,4-8,12H2,1H3
InChIKeyKKEZLZMUQDOZKR-UHFFFAOYSA-N
XLogP1.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999799
[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537023
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone
CID 115999751
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 102787050
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-piperidin-1-ylmethanone
CID 115999809
(3-ethylmorpholin-4-yl)-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999932
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
[4-(3-hydroxyprop-1-ynyl)phenyl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63978268
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 106258823
(3,5-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42883607
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
[4-(1-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]methanone
CID 106837183

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The IUPAC name of [4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone (CID 115999970) is [4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The canonical SMILES for [4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone is Cc1cc(C#CCO)cc(C(=O)N2CCC(CO)CC2)c1.
What is the InChIKey of [4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The InChIKey is KKEZLZMUQDOZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-9-15(3-2-8-19)11-16(10-13)17(21)18-6-4-14(12-20)5-7-18/h9-11,14,19-20H,4-8,12H2,1H3.
What are the key properties of [4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
[4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone has a molecular weight of 287.36 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone is sourced from PubChem (CID 115999970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).