(2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one

C22H28NO2+ — CID 2502517

IUPAC(2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](Cc2ccccc2)[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H27NO2/c1-2-25-20-13-11-19(12-14-20)22(24)21(23-15-7-4-8-16-23)17-18-9-5-3-6-10-18/h3,5-6,9-14,21H,2,4,7-8,15-17H2,1H3/p+1/t21-/m1/s1
InChIKeyAEGFSIMEYMWKAI-OAQYLSRUSA-O
MW338.47 g/mol
LogP2.95
Rot. Bonds7

About (2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one

(2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one (PubChem CID 2502517) has the molecular formula C22H28NO2+ and a molecular weight of 338.47 g/mol. Its IUPAC name is (2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one
PubChem CID2502517
Molecular FormulaC22H28NO2+
Molecular Weight338.47 g/mol
Exact Mass338.21
IUPAC Name(2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one
SMILESCCOc1ccc(C(=O)[C@@H](Cc2ccccc2)[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H27NO2/c1-2-25-20-13-11-19(12-14-20)22(24)21(23-15-7-4-8-16-23)17-18-9-5-3-6-10-18/h3,5-6,9-14,21H,2,4,7-8,15-17H2,1H3/p+1/t21-/m1/s1
InChIKeyAEGFSIMEYMWKAI-OAQYLSRUSA-O
XLogP2.95
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-bromophenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one
CID 2118701
1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 5024671
(2R)-1-(4-ethoxyphenyl)-2-phenyl-3-pyrrolidin-1-ium-1-ylpropan-1-one
CID 6922135
(2R)-1-(4-ethoxyphenyl)-2-morpholin-4-ium-4-yl-2-phenylethanone
CID 6940851
3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one
CID 6947222
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
(2R)-2-[(4-ethoxybenzoyl)amino]-3-phenylpropanoate
CID 6947599
4-ethoxy-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 8701609
(2S)-2-(azocan-1-ium-1-yl)-N-(4-ethoxyphenyl)propanamide
CID 9460347
(2R)-N-(4-ethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249538
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442
2-(4-ethoxyphenoxy)-1-phenylbutan-1-one
CID 43799769

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one?
The IUPAC name of (2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one (CID 2502517) is (2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one?
The canonical SMILES for (2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one is CCOc1ccc(C(=O)[C@@H](Cc2ccccc2)[NH+]2CCCCC2)cc1.
What is the InChIKey of (2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one?
The InChIKey is AEGFSIMEYMWKAI-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H27NO2/c1-2-25-20-13-11-19(12-14-20)22(24)21(23-15-7-4-8-16-23)17-18-9-5-3-6-10-18/h3,5-6,9-14,21H,2,4,7-8,15-17H2,1H3/p+1/t21-/m1/s1.
What are the key properties of (2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one?
(2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one has a molecular weight of 338.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ium-1-ylpropan-1-one is sourced from PubChem (CID 2502517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).