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

C17H22N2O — CID 61422057

IUPAC[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2cccc(C#CCN)c2)CC1
InChIInChI=1S/C17H22N2O/c1-2-14-8-11-19(12-9-14)17(20)16-7-3-5-15(13-16)6-4-10-18/h3,5,7,13-14H,2,8-12,18H2,1H3
InChIKeyVNUMMQVVJGBWJY-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.26
Rot. Bonds2

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

[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone (PubChem CID 61422057) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
PubChem CID61422057
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2cccc(C#CCN)c2)CC1
InChIInChI=1S/C17H22N2O/c1-2-14-8-11-19(12-9-14)17(20)16-7-3-5-15(13-16)6-4-10-18/h3,5,7,13-14H,2,8-12,18H2,1H3
InChIKeyVNUMMQVVJGBWJY-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]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone
CID 81294355
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethylpiperidin-1-yl)methanone
CID 79683936
(3-aminophenyl)-(4-ethylpiperidin-1-yl)methanone;hydrochloride
CID 119741661
[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228521
[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
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407255

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone (CID 61422057) is [3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone is CCC1CCN(C(=O)c2cccc(C#CCN)c2)CC1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone?
The InChIKey is VNUMMQVVJGBWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-2-14-8-11-19(12-9-14)17(20)16-7-3-5-15(13-16)6-4-10-18/h3,5,7,13-14H,2,8-12,18H2,1H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)phenyl]-(4-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]-(4-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 61422057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).