(2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one

C20H31NO — CID 40537850

IUPAC(2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H31NO/c1-3-5-11-19(4-2)20(22)21-14-12-18(13-15-21)16-17-9-7-6-8-10-17/h6-10,18-19H,3-5,11-16H2,1-2H3/t19-/m1/s1
InChIKeyFKRJESBCWRUBHZ-LJQANCHMSA-N
MW301.47 g/mol
LogP4.68
Rot. Bonds7

About (2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one

(2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one (PubChem CID 40537850) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one
PubChem CID40537850
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H31NO/c1-3-5-11-19(4-2)20(22)21-14-12-18(13-15-21)16-17-9-7-6-8-10-17/h6-10,18-19H,3-5,11-16H2,1-2H3/t19-/m1/s1
InChIKeyFKRJESBCWRUBHZ-LJQANCHMSA-N
XLogP4.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one
CID 40537907
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348046
N-[1-(2-ethylhexanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 55962161
N-[1-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]hexanamide
CID 42703671
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
[1-(2-ethylhexanoyl)piperidin-4-yl]methanesulfonamide
CID 56786895
2-ethyl-1-(4-hydroxypiperidin-1-yl)hexan-1-one
CID 43417122
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
(2S)-2-methyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 92757331
1-(4-acetylpiperazin-1-yl)-2-ethylhexan-1-one
CID 145133773

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one (CID 40537850) is (2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one is CCCC[C@@H](CC)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one?
The InChIKey is FKRJESBCWRUBHZ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H31NO/c1-3-5-11-19(4-2)20(22)21-14-12-18(13-15-21)16-17-9-7-6-8-10-17/h6-10,18-19H,3-5,11-16H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one?
(2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one has a molecular weight of 301.47 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperidin-1-yl)-2-ethylhexan-1-one is sourced from PubChem (CID 40537850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).