1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine

C22H28N6O — CID 3209959

IUPAC1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine
SMILESCCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C22H28N6O/c1-3-26-13-15-27(16-14-26)21(19-7-5-4-6-8-19)22-23-24-25-28(22)17-18-9-11-20(29-2)12-10-18/h4-12,21H,3,13-17H2,1-2H3
InChIKeyVJUMZLSOAVGTPF-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.46
Rot. Bonds7

About 1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine

1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine (PubChem CID 3209959) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine.

Molecular Properties

Compound Name1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine
PubChem CID3209959
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine
SMILESCCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C22H28N6O/c1-3-26-13-15-27(16-14-26)21(19-7-5-4-6-8-19)22-23-24-25-28(22)17-18-9-11-20(29-2)12-10-18/h4-12,21H,3,13-17H2,1-2H3
InChIKeyVJUMZLSOAVGTPF-UHFFFAOYSA-N
XLogP2.46
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine?
The IUPAC name of 1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine (CID 3209959) is 1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine.
What is the SMILES notation for 1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine?
The canonical SMILES for 1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine is CCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine?
The InChIKey is VJUMZLSOAVGTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-3-26-13-15-27(16-14-26)21(19-7-5-4-6-8-19)22-23-24-25-28(22)17-18-9-11-20(29-2)12-10-18/h4-12,21H,3,13-17H2,1-2H3.
What are the key properties of 1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine?
1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine has a molecular weight of 392.51 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine is sourced from PubChem (CID 3209959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).