1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one

C18H23NO — CID 116825742

IUPAC1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one
SMILESCc1ccc(C(C)C)cc1C(=O)C#CN1CCCCC1
InChIInChI=1S/C18H23NO/c1-14(2)16-8-7-15(3)17(13-16)18(20)9-12-19-10-5-4-6-11-19/h7-8,13-14H,4-6,10-11H2,1-3H3
InChIKeyANHCPHPBLUSPLK-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.75
Rot. Bonds2

About 1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one

1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one (PubChem CID 116825742) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one
PubChem CID116825742
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one
SMILESCc1ccc(C(C)C)cc1C(=O)C#CN1CCCCC1
InChIInChI=1S/C18H23NO/c1-14(2)16-8-7-15(3)17(13-16)18(20)9-12-19-10-5-4-6-11-19/h7-8,13-14H,4-6,10-11H2,1-3H3
InChIKeyANHCPHPBLUSPLK-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one
CID 116825640
cyclobutyl-(2-methyl-5-propan-2-ylphenyl)methanone
CID 82493091
1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one
CID 116825831
3-morpholin-4-yl-1-(4-propan-2-ylphenyl)prop-2-yn-1-one
CID 116825789
4-(2-methyl-5-propan-2-ylbenzoyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812678
2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid
CID 82470282
1-phenyl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825702
2-bromo-1-(2-methyl-5-propan-2-ylphenyl)propan-1-one
CID 82487811
1-naphthalen-1-yl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825775
(3-aminocyclobutyl)-(2-methyl-5-propan-2-ylphenyl)methanone
CID 116917735
2-(piperidine-1-carbonyl)-5-propan-2-ylbenzamide
CID 68832507
(4-ethylsulfonylpiperazin-1-yl)-(2-methyl-5-propan-2-ylphenyl)methanone
CID 110804708

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one?
The IUPAC name of 1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one (CID 116825742) is 1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one.
What is the SMILES notation for 1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one?
The canonical SMILES for 1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one is Cc1ccc(C(C)C)cc1C(=O)C#CN1CCCCC1.
What is the InChIKey of 1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one?
The InChIKey is ANHCPHPBLUSPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-14(2)16-8-7-15(3)17(13-16)18(20)9-12-19-10-5-4-6-11-19/h7-8,13-14H,4-6,10-11H2,1-3H3.
What are the key properties of 1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one?
1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one has a molecular weight of 269.39 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one is sourced from PubChem (CID 116825742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).