(2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium

C20H25ClNO+ — CID 7444215

IUPAC(2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium
SMILESCC[C@H]1CCCC[NH+]1Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H24ClNO/c1-2-18-7-3-4-13-22(18)15-16-6-5-8-20(14-16)23-19-11-9-17(21)10-12-19/h5-6,8-12,14,18H,2-4,7,13,15H2,1H3/p+1/t18-/m0/s1
InChIKeyULROMQJNQYTWLK-SFHVURJKSA-O
MW330.88 g/mol
LogP4.48
Rot. Bonds5

About (2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium

(2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium (PubChem CID 7444215) has the molecular formula C20H25ClNO+ and a molecular weight of 330.88 g/mol. Its IUPAC name is (2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium.

Molecular Properties

Compound Name(2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium
PubChem CID7444215
Molecular FormulaC20H25ClNO+
Molecular Weight330.88 g/mol
Exact Mass330.16
IUPAC Name(2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium
SMILESCC[C@H]1CCCC[NH+]1Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H24ClNO/c1-2-18-7-3-4-13-22(18)15-16-6-5-8-20(14-16)23-19-11-9-17(21)10-12-19/h5-6,8-12,14,18H,2-4,7,13,15H2,1H3/p+1/t18-/m0/s1
InChIKeyULROMQJNQYTWLK-SFHVURJKSA-O
XLogP4.48
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 6983219
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-ol
CID 7439336
ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373
1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
CID 7439200
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 7445628
1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 74239025
O-[3-[3-(4-chlorophenoxy)phenyl]propyl]hydroxylamine
CID 70328093
3-[(2S)-1-[(3-butoxyphenyl)methyl]piperidin-1-ium-2-yl]pyridine
CID 7002364
(3aS,6aR)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139599409
N-[[3-(3,4-dichlorophenoxy)phenyl]methyl]propan-2-amine
CID 63944292
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium?
The IUPAC name of (2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium (CID 7444215) is (2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium.
What is the SMILES notation for (2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium?
The canonical SMILES for (2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium is CC[C@H]1CCCC[NH+]1Cc1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of (2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium?
The InChIKey is ULROMQJNQYTWLK-SFHVURJKSA-O. The full InChI is InChI=1S/C20H24ClNO/c1-2-18-7-3-4-13-22(18)15-16-6-5-8-20(14-16)23-19-11-9-17(21)10-12-19/h5-6,8-12,14,18H,2-4,7,13,15H2,1H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium?
(2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium has a molecular weight of 330.88 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-2-ethylpiperidin-1-ium is sourced from PubChem (CID 7444215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).