[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

C18H24N2O — CID 104968304

IUPAC[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2[C@H](C)CCC[C@@H]2C)cc1C#CCN
InChIInChI=1S/C18H24N2O/c1-13-9-10-17(12-16(13)8-5-11-19)18(21)20-14(2)6-4-7-15(20)3/h9-10,12,14-15H,4,6-7,11,19H2,1-3H3/t14-,15+
InChIKeyWVJHNLGAUSPKDJ-GASCZTMLSA-N
MW284.40 g/mol
LogP2.71
Rot. Bonds1

About [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 104968304) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID104968304
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2[C@H](C)CCC[C@@H]2C)cc1C#CCN
InChIInChI=1S/C18H24N2O/c1-13-9-10-17(12-16(13)8-5-11-19)18(21)20-14(2)6-4-7-15(20)3/h9-10,12,14-15H,4,6-7,11,19H2,1-3H3/t14-,15+
InChIKeyWVJHNLGAUSPKDJ-GASCZTMLSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone with MolForge

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Related Compounds

[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968296
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 81460594
[4-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968290
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2,5-dimethylpiperidin-1-yl)methanone
CID 81458683
[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968309
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81476455
(2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
CID 83220481
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone
CID 81459935
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone
CID 81476214
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 104968273
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 107523595
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83220835

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (CID 104968304) is [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is Cc1ccc(C(=O)N2[C@H](C)CCC[C@@H]2C)cc1C#CCN.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is WVJHNLGAUSPKDJ-GASCZTMLSA-N. The full InChI is InChI=1S/C18H24N2O/c1-13-9-10-17(12-16(13)8-5-11-19)18(21)20-14(2)6-4-7-15(20)3/h9-10,12,14-15H,4,6-7,11,19H2,1-3H3/t14-,15+.
What are the key properties of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 284.40 g/mol, XLogP of 2.71, 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)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 104968304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).