benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium

C22H32N2O+2 — CID 4517287

IUPACbenzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium
SMILESCC[NH+](Cc1ccccc1)C1CC[NH+](Cc2cccc(OC)c2)CC1
InChIInChI=1S/C22H30N2O/c1-3-24(18-19-8-5-4-6-9-19)21-12-14-23(15-13-21)17-20-10-7-11-22(16-20)25-2/h4-11,16,21H,3,12-15,17-18H2,1-2H3/p+2
InChIKeyPDRGLESYZMBCSX-UHFFFAOYSA-P
MW340.51 g/mol
LogP1.35
Rot. Bonds7

About benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium

benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium (PubChem CID 4517287) has the molecular formula C22H32N2O+2 and a molecular weight of 340.51 g/mol. Its IUPAC name is benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium.

Molecular Properties

Compound Namebenzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium
PubChem CID4517287
Molecular FormulaC22H32N2O+2
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Namebenzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium
SMILESCC[NH+](Cc1ccccc1)C1CC[NH+](Cc2cccc(OC)c2)CC1
InChIInChI=1S/C22H30N2O/c1-3-24(18-19-8-5-4-6-9-19)21-12-14-23(15-13-21)17-20-10-7-11-22(16-20)25-2/h4-11,16,21H,3,12-15,17-18H2,1-2H3/p+2
InChIKeyPDRGLESYZMBCSX-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

N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279394
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7439611
benzyl-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 7325691
1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
CID 4743047
N-cyclopentyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6952865
1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
CID 7439200
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine-1,4-diium
CID 6945654
benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 4124603
[3-[[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carbonyl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 7323909
N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324338
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8594586

Frequently Asked Questions

What is the IUPAC name of benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium?
The IUPAC name of benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium (CID 4517287) is benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium.
What is the SMILES notation for benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium?
The canonical SMILES for benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium is CC[NH+](Cc1ccccc1)C1CC[NH+](Cc2cccc(OC)c2)CC1.
What is the InChIKey of benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium?
The InChIKey is PDRGLESYZMBCSX-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H30N2O/c1-3-24(18-19-8-5-4-6-9-19)21-12-14-23(15-13-21)17-20-10-7-11-22(16-20)25-2/h4-11,16,21H,3,12-15,17-18H2,1-2H3/p+2.
What are the key properties of benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium?
benzyl-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium 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-ethyl-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]azanium is sourced from PubChem (CID 4517287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).