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

C17H21NO2 — CID 81476762

IUPAC[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC(C)C2)cc1C#CCO
InChIInChI=1S/C17H21NO2/c1-13-5-3-9-18(12-13)17(20)16-8-7-14(2)15(11-16)6-4-10-19/h7-8,11,13,19H,3,5,9-10,12H2,1-2H3
InChIKeyWZQQYADHAUVBDZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.21
Rot. Bonds1

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

[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 81476762) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID81476762
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC(C)C2)cc1C#CCO
InChIInChI=1S/C17H21NO2/c1-13-5-3-9-18(12-13)17(20)16-8-7-14(2)15(11-16)6-4-10-19/h7-8,11,13,19H,3,5,9-10,12H2,1-2H3
InChIKeyWZQQYADHAUVBDZ-UHFFFAOYSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone
CID 81459935
(4-hydroxy-3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 103951613
(4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone
CID 114680672
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-methylpiperidin-1-yl)methanone
CID 81295346
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966486
(2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
CID 83220481
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 81458784
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 79158595
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81459777
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
(4-methoxy-3-methylphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95970544
[3-(3-methylpiperidine-1-carbonyl)phenyl]-piperidin-1-ylmethanone
CID 109052035

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone (CID 81476762) is [3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone is Cc1ccc(C(=O)N2CCCC(C)C2)cc1C#CCO.
What is the InChIKey of [3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is WZQQYADHAUVBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-13-5-3-9-18(12-13)17(20)16-8-7-14(2)15(11-16)6-4-10-19/h7-8,11,13,19H,3,5,9-10,12H2,1-2H3.
What are the key properties of [3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone?
[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 271.36 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 81476762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).