(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone

C18H23NO2 — CID 60815760

IUPAC(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
SMILESCCC1CCCN(C(=O)c2cccc(C#CCCO)c2)C1
InChIInChI=1S/C18H23NO2/c1-2-15-9-6-11-19(14-15)18(21)17-10-5-8-16(13-17)7-3-4-12-20/h5,8,10,13,15,20H,2,4,6,9,11-12,14H2,1H3
InChIKeyLCTMINVEEJTUAM-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.68
Rot. Bonds3

About (3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone

(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone (PubChem CID 60815760) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
PubChem CID60815760
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
SMILESCCC1CCCN(C(=O)c2cccc(C#CCCO)c2)C1
InChIInChI=1S/C18H23NO2/c1-2-15-9-6-11-19(14-15)18(21)17-10-5-8-16(13-17)7-3-4-12-20/h5,8,10,13,15,20H,2,4,6,9,11-12,14H2,1H3
InChIKeyLCTMINVEEJTUAM-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.68
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)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228521
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62968355
[3-(aminomethyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 43584058
[3-(3-ethylpiperidine-1-carbonyl)phenyl]urea
CID 47184335
(3-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 61076343
(3-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372501
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one
CID 65363566
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057

Frequently Asked Questions

What is the IUPAC name of (3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone?
The IUPAC name of (3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone (CID 60815760) is (3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone.
What is the SMILES notation for (3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone?
The canonical SMILES for (3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone is CCC1CCCN(C(=O)c2cccc(C#CCCO)c2)C1.
What is the InChIKey of (3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone?
The InChIKey is LCTMINVEEJTUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-15-9-6-11-19(14-15)18(21)17-10-5-8-16(13-17)7-3-4-12-20/h5,8,10,13,15,20H,2,4,6,9,11-12,14H2,1H3.
What are the key properties of (3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone?
(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone has a molecular weight of 285.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone is sourced from PubChem (CID 60815760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).