3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one

C17H25NO — CID 114508804

IUPAC3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one
SMILESCCC1CN(Cc2ccc(C(C)C)cc2)CCC1=O
InChIInChI=1S/C17H25NO/c1-4-15-12-18(10-9-17(15)19)11-14-5-7-16(8-6-14)13(2)3/h5-8,13,15H,4,9-12H2,1-3H3
InChIKeyAFEUEWXUURUKML-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.61
Rot. Bonds4

About 3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one

3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one (PubChem CID 114508804) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one
PubChem CID114508804
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one
SMILESCCC1CN(Cc2ccc(C(C)C)cc2)CCC1=O
InChIInChI=1S/C17H25NO/c1-4-15-12-18(10-9-17(15)19)11-14-5-7-16(8-6-14)13(2)3/h5-8,13,15H,4,9-12H2,1-3H3
InChIKeyAFEUEWXUURUKML-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate
CID 56771989
3-ethyl-1-(thiophen-3-ylmethyl)piperidin-4-one
CID 114509019
1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one
CID 114508711
1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one
CID 114508762
3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-amine
CID 81457375
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
CID 114849233
1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3,4-diol
CID 106672877
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
(3S)-3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperazine
CID 95449204
3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 58659547
3-fluoro-1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 138715501
(3R)-3-benzhydryl-1-benzylpiperidin-4-one
CID 86328824

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one?
The IUPAC name of 3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one (CID 114508804) is 3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one.
What is the SMILES notation for 3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one?
The canonical SMILES for 3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one is CCC1CN(Cc2ccc(C(C)C)cc2)CCC1=O.
What is the InChIKey of 3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one?
The InChIKey is AFEUEWXUURUKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-4-15-12-18(10-9-17(15)19)11-14-5-7-16(8-6-14)13(2)3/h5-8,13,15H,4,9-12H2,1-3H3.
What are the key properties of 3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one?
3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one has a molecular weight of 259.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-one is sourced from PubChem (CID 114508804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).