1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone

C28H30N6O2 — CID 30938837

IUPAC1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCCOc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H30N6O2/c1-2-36-26-14-12-25(13-15-26)34-27(29-30-31-34)21-32-16-18-33(19-17-32)28(35)20-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-15H,2,16-21H2,1H3
InChIKeyJKLGISCSOLQSTD-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.61
Rot. Bonds8

About 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone

1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 30938837) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
PubChem CID30938837
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCCOc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H30N6O2/c1-2-36-26-14-12-25(13-15-26)34-27(29-30-31-34)21-32-16-18-33(19-17-32)28(35)20-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-15H,2,16-21H2,1H3
InChIKeyJKLGISCSOLQSTD-UHFFFAOYSA-N
XLogP3.61
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone (CID 30938837) is 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone is CCOc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3ccc(-c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The InChIKey is JKLGISCSOLQSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-2-36-26-14-12-25(13-15-26)34-27(29-30-31-34)21-32-16-18-33(19-17-32)28(35)20-22-8-10-24(11-9-22)23-6-4-3-5-7-23/h3-15H,2,16-21H2,1H3.
What are the key properties of 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 482.59 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 30938837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).