(4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone

C17H21NO3 — CID 114680672

IUPAC(4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone
SMILESCc1cc(C(=O)N2CCC(O)C(C)C2)ccc1C#CCO
InChIInChI=1S/C17H21NO3/c1-12-10-15(6-5-14(12)4-3-9-19)17(21)18-8-7-16(20)13(2)11-18/h5-6,10,13,16,19-20H,7-9,11H2,1-2H3
InChIKeyNBUOMPMJZKKCHL-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.18
Rot. Bonds1

About (4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone

(4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone (PubChem CID 114680672) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone
PubChem CID114680672
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone
SMILESCc1cc(C(=O)N2CCC(O)C(C)C2)ccc1C#CCO
InChIInChI=1S/C17H21NO3/c1-12-10-15(6-5-14(12)4-3-9-19)17(21)18-8-7-16(20)13(2)11-18/h5-6,10,13,16,19-20H,7-9,11H2,1-2H3
InChIKeyNBUOMPMJZKKCHL-UHFFFAOYSA-N
XLogP1.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
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

(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 114680685
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 114680666
[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 81476762
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964026
(4-hydroxy-3-methylpiperidin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 114679797
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81476455
(3,4-dimethylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 115872321
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 114679455
(2,3-dimethyl-1H-indol-5-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680498
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966486
4-(4-hydroxy-3-methylpiperidine-1-carbonyl)benzenecarbothioamide
CID 114678581
(3-amino-4-methylpiperidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107672067

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone?
The IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone (CID 114680672) is (4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone.
What is the SMILES notation for (4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone?
The canonical SMILES for (4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone is Cc1cc(C(=O)N2CCC(O)C(C)C2)ccc1C#CCO.
What is the InChIKey of (4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone?
The InChIKey is NBUOMPMJZKKCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-10-15(6-5-14(12)4-3-9-19)17(21)18-8-7-16(20)13(2)11-18/h5-6,10,13,16,19-20H,7-9,11H2,1-2H3.
What are the key properties of (4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone?
(4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone has a molecular weight of 287.36 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone is sourced from PubChem (CID 114680672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).