benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium

C27H34N2O+2 — CID 11905044

IUPACbenzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium
SMILESCCOc1ccc([C@@H]2C[NH+](Cc3ccccc3)CC[C@@H]2[NH2+]Cc2ccccc2)cc1
InChIInChI=1S/C27H32N2O/c1-2-30-25-15-13-24(14-16-25)26-21-29(20-23-11-7-4-8-12-23)18-17-27(26)28-19-22-9-5-3-6-10-22/h3-16,26-28H,2,17-21H2,1H3/p+2/t26-,27-/m0/s1
InChIKeyMENHDFSNXLOASS-SVBPBHIXSA-P
MW402.58 g/mol
LogP2.79
Rot. Bonds8

About benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium

benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium (PubChem CID 11905044) has the molecular formula C27H34N2O+2 and a molecular weight of 402.58 g/mol. Its IUPAC name is benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium.

Molecular Properties

Compound Namebenzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium
PubChem CID11905044
Molecular FormulaC27H34N2O+2
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Namebenzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium
SMILESCCOc1ccc([C@@H]2C[NH+](Cc3ccccc3)CC[C@@H]2[NH2+]Cc2ccccc2)cc1
InChIInChI=1S/C27H32N2O/c1-2-30-25-15-13-24(14-16-25)26-21-29(20-23-11-7-4-8-12-23)18-17-27(26)28-19-22-9-5-3-6-10-22/h3-16,26-28H,2,17-21H2,1H3/p+2/t26-,27-/m0/s1
InChIKeyMENHDFSNXLOASS-SVBPBHIXSA-P
XLogP2.79
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium with MolForge

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Related Compounds

benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 4124603
1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745774
1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 6945670
[(3R,4R)-1-benzyl-4-methylpiperidin-1-ium-3-yl]-methylazanium
CID 86312678
(1-benzyl-4-methylpiperidin-1-ium-3-yl)-methylazanium chloride
CID 163755321
N-(1-benzylpiperidin-1-ium-4-yl)-N-[(4-ethoxyphenyl)methyl]cyclohexanecarboxamide
CID 6961826
4-[(4-ethoxyphenyl)methyl]morpholin-4-ium
CID 6942864
1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943042
[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]azanium
CID 2561565
1-[(4-ethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
CID 5064867
1-[(4-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine-1,4-diium
CID 4745692
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidin-1-ium
CID 23249267

Frequently Asked Questions

What is the IUPAC name of benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium?
The IUPAC name of benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium (CID 11905044) is benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium.
What is the SMILES notation for benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium?
The canonical SMILES for benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium is CCOc1ccc([C@@H]2C[NH+](Cc3ccccc3)CC[C@@H]2[NH2+]Cc2ccccc2)cc1.
What is the InChIKey of benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium?
The InChIKey is MENHDFSNXLOASS-SVBPBHIXSA-P. The full InChI is InChI=1S/C27H32N2O/c1-2-30-25-15-13-24(14-16-25)26-21-29(20-23-11-7-4-8-12-23)18-17-27(26)28-19-22-9-5-3-6-10-22/h3-16,26-28H,2,17-21H2,1H3/p+2/t26-,27-/m0/s1.
What are the key properties of benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium?
benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium has a molecular weight of 402.58 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium is sourced from PubChem (CID 11905044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).