[3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone

C18H24N2O — CID 114594692

IUPAC[3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)C(C)N(C(=O)c2cccc(C#CCN)c2)C1
InChIInChI=1S/C18H24N2O/c1-13-10-14(2)15(3)20(12-13)18(21)17-8-4-6-16(11-17)7-5-9-19/h4,6,8,11,13-15H,9-10,12,19H2,1-3H3
InChIKeyVYCHPNHNXLMUOR-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.50
Rot. Bonds1

About [3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone

[3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone (PubChem CID 114594692) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone
PubChem CID114594692
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name[3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)C(C)N(C(=O)c2cccc(C#CCN)c2)C1
InChIInChI=1S/C18H24N2O/c1-13-10-14(2)15(3)20(12-13)18(21)17-8-4-6-16(11-17)7-5-9-19/h4,6,8,11,13-15H,9-10,12,19H2,1-3H3
InChIKeyVYCHPNHNXLMUOR-UHFFFAOYSA-N
XLogP2.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.50
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-iodophenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593400
[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968309
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114594691
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide
CID 60822366
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62889274
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
(2,6-dihydroxyphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 107689677
(4-hydrazinyl-3-methylphenyl)-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114596631

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone (CID 114594692) is [3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone is CC1CC(C)C(C)N(C(=O)c2cccc(C#CCN)c2)C1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone?
The InChIKey is VYCHPNHNXLMUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-13-10-14(2)15(3)20(12-13)18(21)17-8-4-6-16(11-17)7-5-9-19/h4,6,8,11,13-15H,9-10,12,19H2,1-3H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone has a molecular weight of 284.40 g/mol, XLogP of 2.50, 1 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]-(2,3,5-trimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 114594692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).