1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium

C23H30FN6O+ — CID 7388423

IUPAC1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium
SMILESCOCCn1nnnc1[C@H](c1ccc(F)cc1)[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H29FN6O/c1-17-5-4-6-21(18(17)2)28-11-13-29(14-12-28)22(19-7-9-20(24)10-8-19)23-25-26-27-30(23)15-16-31-3/h4-10,22H,11-16H2,1-3H3/p+1/t22-/m0/s1
InChIKeyXXQYZMNYRNDAOU-QFIPXVFZSA-O
MW425.53 g/mol
LogP1.57
Rot. Bonds7

About 1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium

1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium (PubChem CID 7388423) has the molecular formula C23H30FN6O+ and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium
PubChem CID7388423
Molecular FormulaC23H30FN6O+
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium
SMILESCOCCn1nnnc1[C@H](c1ccc(F)cc1)[NH+]1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H29FN6O/c1-17-5-4-6-21(18(17)2)28-11-13-29(14-12-28)22(19-7-9-20(24)10-8-19)23-25-26-27-30(23)15-16-31-3/h4-10,22H,11-16H2,1-3H3/p+1/t22-/m0/s1
InChIKeyXXQYZMNYRNDAOU-QFIPXVFZSA-O
XLogP1.57
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium with MolForge

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Related Compounds

1-(2,3-dimethylphenyl)-4-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]butyl]piperazin-4-ium
CID 7388167
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,3-dimethylphenyl)piperazin-1-ium
CID 7384087
1-(2,3-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209279
1-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-propylpiperazine-1,4-diium
CID 7140536
1-(2,3-dimethylphenyl)-4-[(R)-(2-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine
CID 7388500
1-[(R)-(4-fluorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7098250
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388353
1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7388386
1-[(R)-(4-ethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7388484
1-[(R)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazine
CID 7388443
1-(2,3-dimethylphenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-pyridin-2-ylmethyl]piperazine
CID 7417139
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150079

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium (CID 7388423) is 1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium is COCCn1nnnc1[C@H](c1ccc(F)cc1)[NH+]1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium?
The InChIKey is XXQYZMNYRNDAOU-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H29FN6O/c1-17-5-4-6-21(18(17)2)28-11-13-29(14-12-28)22(19-7-9-20(24)10-8-19)23-25-26-27-30(23)15-16-31-3/h4-10,22H,11-16H2,1-3H3/p+1/t22-/m0/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium?
1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium has a molecular weight of 425.53 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazin-4-ium is sourced from PubChem (CID 7388423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).