(2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium

C20H26NO+ — CID 6983219

IUPAC(2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
SMILESCC[C@H]1CCCC[NH+]1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H25NO/c1-2-18-10-6-7-14-21(18)16-17-9-8-13-20(15-17)22-19-11-4-3-5-12-19/h3-5,8-9,11-13,15,18H,2,6-7,10,14,16H2,1H3/p+1/t18-/m0/s1
InChIKeyLKYKKYHKDXTEJF-SFHVURJKSA-O
MW296.43 g/mol
LogP3.83
Rot. Bonds5

About (2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium

(2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium (PubChem CID 6983219) has the molecular formula C20H26NO+ and a molecular weight of 296.43 g/mol. Its IUPAC name is (2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium.

Molecular Properties

Compound Name(2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
PubChem CID6983219
Molecular FormulaC20H26NO+
Molecular Weight296.43 g/mol
Exact Mass296.20
IUPAC Name(2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
SMILESCC[C@H]1CCCC[NH+]1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H25NO/c1-2-18-10-6-7-14-21(18)16-17-9-8-13-20(15-17)22-19-11-4-3-5-12-19/h3-5,8-9,11-13,15,18H,2,6-7,10,14,16H2,1H3/p+1/t18-/m0/s1
InChIKeyLKYKKYHKDXTEJF-SFHVURJKSA-O
XLogP3.83
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium
CID 7444215
1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
CID 7439200
(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 7445628
(2R)-1-[(4-butoxyphenyl)methyl]-2-ethylpiperidin-1-ium
CID 2056861
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673
N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324338
1-(2-cyclopentylethyl)-3-phenoxybenzene
CID 91806427
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
2-[(3-phenoxyphenyl)methyl]cyclohexan-1-amine
CID 82185960
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-pent-2-enyl-3-phenoxybenzene
CID 70370206
1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 4741653

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium?
The IUPAC name of (2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium (CID 6983219) is (2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium.
What is the SMILES notation for (2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium?
The canonical SMILES for (2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium is CC[C@H]1CCCC[NH+]1Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium?
The InChIKey is LKYKKYHKDXTEJF-SFHVURJKSA-O. The full InChI is InChI=1S/C20H25NO/c1-2-18-10-6-7-14-21(18)16-17-9-8-13-20(15-17)22-19-11-4-3-5-12-19/h3-5,8-9,11-13,15,18H,2,6-7,10,14,16H2,1H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium?
(2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium has a molecular weight of 296.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium is sourced from PubChem (CID 6983219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).