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

C17H22N2O — CID 60822292

IUPAC[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCN(C(=O)c2cccc(C#CCN)c2)C1
InChIInChI=1S/C17H22N2O/c1-2-14-8-5-11-19(13-14)17(20)16-9-3-6-15(12-16)7-4-10-18/h3,6,9,12,14H,2,5,8,10-11,13,18H2,1H3
InChIKeyHCOXALTYSSVYKM-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.26
Rot. Bonds2

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

[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone (PubChem CID 60822292) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
PubChem CID60822292
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCN(C(=O)c2cccc(C#CCN)c2)C1
InChIInChI=1S/C17H22N2O/c1-2-14-8-5-11-19(13-14)17(20)16-9-3-6-15(12-16)7-4-10-18/h3,6,9,12,14H,2,5,8,10-11,13,18H2,1H3
InChIKeyHCOXALTYSSVYKM-UHFFFAOYSA-N
XLogP2.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.26
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-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228521
(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60815760
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
[3-(aminomethyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 43584058
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone
CID 81459935
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
[3-(3-ethylpiperidine-1-carbonyl)phenyl]urea
CID 47184335
[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62889274
[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62966780

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone (CID 60822292) is [3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone is CCC1CCCN(C(=O)c2cccc(C#CCN)c2)C1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone?
The InChIKey is HCOXALTYSSVYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-2-14-8-5-11-19(13-14)17(20)16-9-3-6-15(12-16)7-4-10-18/h3,6,9,12,14H,2,5,8,10-11,13,18H2,1H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone has a molecular weight of 270.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 60822292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).