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

C27H28N6O2 — CID 30938779

IUPAC[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C27H28N6O2/c1-2-35-25-14-12-24(13-15-25)33-26(28-29-30-33)20-31-16-18-32(19-17-31)27(34)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-15H,2,16-20H2,1H3
InChIKeyQZJRIKHYRFDFON-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.69
Rot. Bonds7

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

[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 30938779) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is [4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID30938779
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C27H28N6O2/c1-2-35-25-14-12-24(13-15-25)33-26(28-29-30-33)20-31-16-18-32(19-17-31)27(34)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-15H,2,16-20H2,1H3
InChIKeyQZJRIKHYRFDFON-UHFFFAOYSA-N
XLogP3.69
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-ethoxyphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936153
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 30938837
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858415
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 30938716
1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938712
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
(2R)-1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 30858453
2-(4-ethoxyphenoxy)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937902
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
(4-bromophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938413
2-(4-ethoxyphenyl)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937916
(4-fluorophenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858119

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 30938779) is [4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone is CCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of [4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is QZJRIKHYRFDFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-2-35-25-14-12-24(13-15-25)33-26(28-29-30-33)20-31-16-18-32(19-17-31)27(34)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-15H,2,16-20H2,1H3.
What are the key properties of [4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone?
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 468.56 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 30938779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).