1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride

C21H27ClN6O — CID 6603638

IUPAC1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
SMILESCOc1ccccc1N1CCN(Cc2nnnn2CCc2ccccc2)CC1.Cl
InChIInChI=1S/C21H26N6O.ClH/c1-28-20-10-6-5-9-19(20)26-15-13-25(14-16-26)17-21-22-23-24-27(21)12-11-18-7-3-2-4-8-18;/h2-10H,11-17H2,1H3;1H
InChIKeyOTAPKXHQBZZBSI-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.67
Rot. Bonds7

About 1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride

1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride (PubChem CID 6603638) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
PubChem CID6603638
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
SMILESCOc1ccccc1N1CCN(Cc2nnnn2CCc2ccccc2)CC1.Cl
InChIInChI=1S/C21H26N6O.ClH/c1-28-20-10-6-5-9-19(20)26-15-13-25(14-16-26)17-21-22-23-24-27(21)12-11-18-7-3-2-4-8-18;/h2-10H,11-17H2,1H3;1H
InChIKeyOTAPKXHQBZZBSI-UHFFFAOYSA-N
XLogP2.67
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride (CID 6603638) is 1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride is COc1ccccc1N1CCN(Cc2nnnn2CCc2ccccc2)CC1.Cl.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
The InChIKey is OTAPKXHQBZZBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.ClH/c1-28-20-10-6-5-9-19(20)26-15-13-25(14-16-26)17-21-22-23-24-27(21)12-11-18-7-3-2-4-8-18;/h2-10H,11-17H2,1H3;1H.
What are the key properties of 1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride has a molecular weight of 414.94 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 6603638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).