[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone

C17H22N2O2 — CID 107228521

IUPAC[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESNCC#Cc1cccc(C(=O)N2CCCC(CCO)C2)c1
InChIInChI=1S/C17H22N2O2/c18-9-2-5-14-4-1-7-16(12-14)17(21)19-10-3-6-15(13-19)8-11-20/h1,4,7,12,15,20H,3,6,8-11,13,18H2
InChIKeyLELMBMGTGUKAKT-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.23
Rot. Bonds3

About [3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone

[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 107228521) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID107228521
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESNCC#Cc1cccc(C(=O)N2CCCC(CCO)C2)c1
InChIInChI=1S/C17H22N2O2/c18-9-2-5-14-4-1-7-16(12-14)17(21)19-10-3-6-15(13-19)8-11-20/h1,4,7,12,15,20H,3,6,8-11,13,18H2
InChIKeyLELMBMGTGUKAKT-UHFFFAOYSA-N
XLogP1.23
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.23
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

[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60815760
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
[4-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799384
(3-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372501
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799401
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799391
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799388
[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62966780
[3-(2-aminoethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 63766901

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone (CID 107228521) is [3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone is NCC#Cc1cccc(C(=O)N2CCCC(CCO)C2)c1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is LELMBMGTGUKAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c18-9-2-5-14-4-1-7-16(12-14)17(21)19-10-3-6-15(13-19)8-11-20/h1,4,7,12,15,20H,3,6,8-11,13,18H2.
What are the key properties of [3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone?
[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 286.38 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 107228521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).