1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium

C23H31N6O2+ — CID 7388484

IUPAC1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
SMILESCCOc1ccc([C@H](c2nnnn2CCOC)[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H30N6O2/c1-3-31-21-11-9-19(10-12-21)22(23-24-25-26-29(23)17-18-30-2)28-15-13-27(14-16-28)20-7-5-4-6-8-20/h4-12,22H,3,13-18H2,1-2H3/p+1/t22-/m1/s1
InChIKeyBQBBXWDRXWFQBR-JOCHJYFZSA-O
MW423.54 g/mol
LogP1.21
Rot. Bonds9

About 1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium

1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium (PubChem CID 7388484) has the molecular formula C23H31N6O2+ and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
PubChem CID7388484
Molecular FormulaC23H31N6O2+
Molecular Weight423.54 g/mol
Exact Mass423.25
IUPAC Name1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
SMILESCCOc1ccc([C@H](c2nnnn2CCOC)[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H30N6O2/c1-3-31-21-11-9-19(10-12-21)22(23-24-25-26-29(23)17-18-30-2)28-15-13-27(14-16-28)20-7-5-4-6-8-20/h4-12,22H,3,13-18H2,1-2H3/p+1/t22-/m1/s1
InChIKeyBQBBXWDRXWFQBR-JOCHJYFZSA-O
XLogP1.21
TPSA69.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium with MolForge

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Related Compounds

1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7388386
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388353
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7140828
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-phenylpiperazine
CID 3209327
1-benzyl-4-[(S)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
CID 51625692
1-cyclopentyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1,4-diium
CID 7391551
1-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388089
1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388423
1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 3209721
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazine
CID 3209273
1-[(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-phenylpiperazine;hydrochloride
CID 171668386

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium?
The IUPAC name of 1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium (CID 7388484) is 1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium is CCOc1ccc([C@H](c2nnnn2CCOC)[NH+]2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium?
The InChIKey is BQBBXWDRXWFQBR-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H30N6O2/c1-3-31-21-11-9-19(10-12-21)22(23-24-25-26-29(23)17-18-30-2)28-15-13-27(14-16-28)20-7-5-4-6-8-20/h4-12,22H,3,13-18H2,1-2H3/p+1/t22-/m1/s1.
What are the key properties of 1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium?
1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium has a molecular weight of 423.54 g/mol, XLogP of 1.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium is sourced from PubChem (CID 7388484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).