2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone

C21H24N6O3 — CID 30936275

IUPAC2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(OCC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)c1
InChIInChI=1S/C21H24N6O3/c1-29-18-8-5-9-19(14-18)30-16-21(28)26-12-10-25(11-13-26)15-20-22-23-24-27(20)17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3
InChIKeyUTQGJKUXJFKJJR-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.39
Rot. Bonds7

About 2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone

2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 30936275) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
PubChem CID30936275
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(OCC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)c1
InChIInChI=1S/C21H24N6O3/c1-29-18-8-5-9-19(14-18)30-16-21(28)26-12-10-25(11-13-26)15-20-22-23-24-27(20)17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3
InChIKeyUTQGJKUXJFKJJR-UHFFFAOYSA-N
XLogP1.39
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 30937631
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 30936733
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
2-(4-chlorophenoxy)-1-[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858021
2-(4-ethoxyphenoxy)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937902
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
ethyl 4-oxo-4-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butanoate
CID 30936106
N,N-dimethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine-1-carboxamide
CID 37206138
N-[2-(4-methoxyphenyl)ethyl]-4-[(1-phenyltetrazol-5-yl)methyl]piperazine-1-carboxamide
CID 30858611
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 30938818
4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 29340361
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone (CID 30936275) is 2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone is COc1cccc(OCC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is UTQGJKUXJFKJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-29-18-8-5-9-19(14-18)30-16-21(28)26-12-10-25(11-13-26)15-20-22-23-24-27(20)17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone?
2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 408.46 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 30936275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).