4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile

C22H25N7 — CID 164930545

IUPAC4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile
SMILESCN1CCN(C(c2ccc(C#N)cc2)c2nnnn2CCc2ccccc2)CC1
InChIInChI=1S/C22H25N7/c1-27-13-15-28(16-14-27)21(20-9-7-19(17-23)8-10-20)22-24-25-26-29(22)12-11-18-5-3-2-4-6-18/h2-10,21H,11-16H2,1H3
InChIKeyJZLLFHHGSORGMB-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.12
Rot. Bonds6

About 4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile

4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile (PubChem CID 164930545) has the molecular formula C22H25N7 and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile
PubChem CID164930545
Molecular FormulaC22H25N7
Molecular Weight387.49 g/mol
Exact Mass387.22
IUPAC Name4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile
SMILESCN1CCN(C(c2ccc(C#N)cc2)c2nnnn2CCc2ccccc2)CC1
InChIInChI=1S/C22H25N7/c1-27-13-15-28(16-14-27)21(20-9-7-19(17-23)8-10-20)22-24-25-26-29(22)12-11-18-5-3-2-4-6-18/h2-10,21H,11-16H2,1H3
InChIKeyJZLLFHHGSORGMB-UHFFFAOYSA-N
XLogP2.12
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile (CID 164930545) is 4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile is CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2CCc2ccccc2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile?
The InChIKey is JZLLFHHGSORGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7/c1-27-13-15-28(16-14-27)21(20-9-7-19(17-23)8-10-20)22-24-25-26-29(22)12-11-18-5-3-2-4-6-18/h2-10,21H,11-16H2,1H3.
What are the key properties of 4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile?
4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile has a molecular weight of 387.49 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 164930545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).