1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one

C16H23NO — CID 116563692

IUPAC1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one
SMILESCc1ccccc1CC(=O)CCC1CCCCN1
InChIInChI=1S/C16H23NO/c1-13-6-2-3-7-14(13)12-16(18)10-9-15-8-4-5-11-17-15/h2-3,6-7,15,17H,4-5,8-12H2,1H3
InChIKeyVHDIGIWSSBKOGG-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.03
Rot. Bonds5

About 1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one

1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one (PubChem CID 116563692) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one
PubChem CID116563692
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one
SMILESCc1ccccc1CC(=O)CCC1CCCCN1
InChIInChI=1S/C16H23NO/c1-13-6-2-3-7-14(13)12-16(18)10-9-15-8-4-5-11-17-15/h2-3,6-7,15,17H,4-5,8-12H2,1H3
InChIKeyVHDIGIWSSBKOGG-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methoxyphenyl)-4-piperidin-2-ylbutan-2-one
CID 116563786
N-ethyl-N-(2-methylphenyl)-3-piperidin-2-ylpropanamide
CID 62210137
1-(2-fluoro-3-methoxyphenyl)-4-piperidin-2-ylbutan-2-one
CID 116563754
2-(2-methylphenyl)-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119260437
1-(3-hydroxyphenyl)-4-piperidin-2-ylbutan-2-one
CID 116563570
(2R)-2-[(2-methylphenyl)methyl]pyrrolidine
CID 7047857
1-(1-methylindazol-3-yl)-4-piperidin-2-ylbutan-2-one
CID 116563673
1-(4-methylphenyl)-3-piperidin-2-ylpropan-1-one
CID 116563575
N-methyl-N-phenyl-3-piperidin-2-ylpropanamide
CID 62211013
3-(2-methylphenyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119513702
2-[3-[(2-methylphenyl)methylsulfinyl]propyl]pyrrolidine
CID 112741759
1-methoxy-4-piperidin-2-ylbutan-2-one
CID 116563611

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one?
The IUPAC name of 1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one (CID 116563692) is 1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one.
What is the SMILES notation for 1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one?
The canonical SMILES for 1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one is Cc1ccccc1CC(=O)CCC1CCCCN1.
What is the InChIKey of 1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one?
The InChIKey is VHDIGIWSSBKOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-13-6-2-3-7-14(13)12-16(18)10-9-15-8-4-5-11-17-15/h2-3,6-7,15,17H,4-5,8-12H2,1H3.
What are the key properties of 1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one?
1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-piperidin-2-ylbutan-2-one is sourced from PubChem (CID 116563692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).