1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium

C20H34N2O+2 — CID 6945670

IUPAC1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
SMILESCCOc1ccc(C[NH+]2CCC([NH+]3CCC[C@H](C)C3)CC2)cc1
InChIInChI=1S/C20H32N2O/c1-3-23-20-8-6-18(7-9-20)16-21-13-10-19(11-14-21)22-12-4-5-17(2)15-22/h6-9,17,19H,3-5,10-16H2,1-2H3/p+2/t17-/m0/s1
InChIKeyYTKFWXBFVGRGTA-KRWDZBQOSA-P
MW318.51 g/mol
LogP0.95
Rot. Bonds5

About 1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium

1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium (PubChem CID 6945670) has the molecular formula C20H34N2O+2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
PubChem CID6945670
Molecular FormulaC20H34N2O+2
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC Name1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
SMILESCCOc1ccc(C[NH+]2CCC([NH+]3CCC[C@H](C)C3)CC2)cc1
InChIInChI=1S/C20H32N2O/c1-3-23-20-8-6-18(7-9-20)16-21-13-10-19(11-14-21)22-12-4-5-17(2)15-22/h6-9,17,19H,3-5,10-16H2,1-2H3/p+2/t17-/m0/s1
InChIKeyYTKFWXBFVGRGTA-KRWDZBQOSA-P
XLogP0.95
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium with MolForge

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Related Compounds

1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 7445786
1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745774
(3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium
CID 7047233
4-[(4-ethoxyphenyl)methyl]morpholin-4-ium
CID 6942864
benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 4124603
(2S,6R)-4-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium
CID 6937934
1-ethyl-4-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7026518
(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium
CID 7471844
1-cycloheptyl-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 7120136
[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol
CID 7047277
N-(1-benzylpiperidin-1-ium-4-yl)-N-[(4-ethoxyphenyl)methyl]cyclohexanecarboxamide
CID 6961826

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium (CID 6945670) is 1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium is CCOc1ccc(C[NH+]2CCC([NH+]3CCC[C@H](C)C3)CC2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium?
The InChIKey is YTKFWXBFVGRGTA-KRWDZBQOSA-P. The full InChI is InChI=1S/C20H32N2O/c1-3-23-20-8-6-18(7-9-20)16-21-13-10-19(11-14-21)22-12-4-5-17(2)15-22/h6-9,17,19H,3-5,10-16H2,1-2H3/p+2/t17-/m0/s1.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium?
1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium has a molecular weight of 318.51 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium is sourced from PubChem (CID 6945670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).