benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium

C22H32N2O+2 — CID 4124603

IUPACbenzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
SMILESCCOc1ccc(C[NH+]2CCC([NH+](C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H30N2O/c1-3-25-22-11-9-20(10-12-22)18-24-15-13-21(14-16-24)23(2)17-19-7-5-4-6-8-19/h4-12,21H,3,13-18H2,1-2H3/p+2
InChIKeyPSPQYQCAIXEOBG-UHFFFAOYSA-P
MW340.51 g/mol
LogP1.35
Rot. Bonds7

About benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium

benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium (PubChem CID 4124603) has the molecular formula C22H32N2O+2 and a molecular weight of 340.51 g/mol. Its IUPAC name is benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
PubChem CID4124603
Molecular FormulaC22H32N2O+2
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Namebenzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
SMILESCCOc1ccc(C[NH+]2CCC([NH+](C)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H30N2O/c1-3-25-22-11-9-20(10-12-22)18-24-15-13-21(14-16-24)23(2)17-19-7-5-4-6-8-19/h4-12,21H,3,13-18H2,1-2H3/p+2
InChIKeyPSPQYQCAIXEOBG-UHFFFAOYSA-P
XLogP1.35
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745774
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
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
benzyl-[(3R,4S)-1-benzyl-3-(4-ethoxyphenyl)piperidin-1-ium-4-yl]azanium
CID 11905044
1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 6945670
1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981277
N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279485
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide
CID 9078378
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6963042

Frequently Asked Questions

What is the IUPAC name of benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium?
The IUPAC name of benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium (CID 4124603) is benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium.
What is the SMILES notation for benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium?
The canonical SMILES for benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium is CCOc1ccc(C[NH+]2CCC([NH+](C)Cc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium?
The InChIKey is PSPQYQCAIXEOBG-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H30N2O/c1-3-25-22-11-9-20(10-12-22)18-24-15-13-21(14-16-24)23(2)17-19-7-5-4-6-8-19/h4-12,21H,3,13-18H2,1-2H3/p+2.
What are the key properties of benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium?
benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium has a molecular weight of 340.51 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium is sourced from PubChem (CID 4124603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).