1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone

C22H27N6O2+ — CID 9092211

IUPAC1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
SMILESCc1ccccc1C[NH+]1CCN(C(=O)Cn2nnc(COc3ccccc3)n2)CC1
InChIInChI=1S/C22H26N6O2/c1-18-7-5-6-8-19(18)15-26-11-13-27(14-12-26)22(29)16-28-24-21(23-25-28)17-30-20-9-3-2-4-10-20/h2-10H,11-17H2,1H3/p+1
InChIKeyMDEDIEOQOQOWGI-UHFFFAOYSA-O
MW407.50 g/mol
LogP0.49
Rot. Bonds7

About 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone

1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone (PubChem CID 9092211) has the molecular formula C22H27N6O2+ and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
PubChem CID9092211
Molecular FormulaC22H27N6O2+
Molecular Weight407.50 g/mol
Exact Mass407.22
IUPAC Name1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
SMILESCc1ccccc1C[NH+]1CCN(C(=O)Cn2nnc(COc3ccccc3)n2)CC1
InChIInChI=1S/C22H26N6O2/c1-18-7-5-6-8-19(18)15-26-11-13-27(14-12-26)22(29)16-28-24-21(23-25-28)17-30-20-9-3-2-4-10-20/h2-10H,11-17H2,1H3/p+1
InChIKeyMDEDIEOQOQOWGI-UHFFFAOYSA-O
XLogP0.49
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone with MolForge

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
CID 9071492
1-[(3S)-3-methylpiperidin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
CID 94015122
2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]-1-piperidin-1-ylethanone
CID 146129081
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone
CID 33161785
2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743890
3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642405
N-methyl-N-[(4-methylphenyl)methyl]-2-[5-(phenoxymethyl)tetrazol-2-yl]acetamide
CID 51231033
N-(3-chloro-4-methylphenyl)-2-[5-(phenoxymethyl)tetrazol-2-yl]acetamide
CID 26688041
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
N-benzyl-2-[5-(phenoxymethyl)tetrazol-2-yl]acetamide
CID 9071036
N-(4-bromo-2-methylphenyl)-2-[5-(phenoxymethyl)tetrazol-2-yl]acetamide
CID 9091606
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone (CID 9092211) is 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone is Cc1ccccc1C[NH+]1CCN(C(=O)Cn2nnc(COc3ccccc3)n2)CC1.
What is the InChIKey of 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone?
The InChIKey is MDEDIEOQOQOWGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N6O2/c1-18-7-5-6-8-19(18)15-26-11-13-27(14-12-26)22(29)16-28-24-21(23-25-28)17-30-20-9-3-2-4-10-20/h2-10H,11-17H2,1H3/p+1.
What are the key properties of 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone?
1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone has a molecular weight of 407.50 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-[5-(phenoxymethyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 9092211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).