3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile

C27H33N7 — CID 649382

IUPAC3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile
SMILESN#Cc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C27H33N7/c28-21-23-10-7-11-24(20-23)26(33-18-16-32(17-19-33)25-12-5-2-6-13-25)27-29-30-31-34(27)15-14-22-8-3-1-4-9-22/h1,3-4,7-11,20,25-26H,2,5-6,12-19H2
InChIKeyVUENPGQZQSDEJN-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.83
Rot. Bonds7

About 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile

3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile (PubChem CID 649382) has the molecular formula C27H33N7 and a molecular weight of 455.61 g/mol. Its IUPAC name is 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile
PubChem CID649382
Molecular FormulaC27H33N7
Molecular Weight455.61 g/mol
Exact Mass455.28
IUPAC Name3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile
SMILESN#Cc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C27H33N7/c28-21-23-10-7-11-24(20-23)26(33-18-16-32(17-19-33)25-12-5-2-6-13-25)27-29-30-31-34(27)15-14-22-8-3-1-4-9-22/h1,3-4,7-11,20,25-26H,2,5-6,12-19H2
InChIKeyVUENPGQZQSDEJN-UHFFFAOYSA-N
XLogP3.83
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile?
The IUPAC name of 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile (CID 649382) is 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile is N#Cc1cccc(C(c2nnnn2CCc2ccccc2)N2CCN(C3CCCCC3)CC2)c1.
What is the InChIKey of 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile?
The InChIKey is VUENPGQZQSDEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7/c28-21-23-10-7-11-24(20-23)26(33-18-16-32(17-19-33)25-12-5-2-6-13-25)27-29-30-31-34(27)15-14-22-8-3-1-4-9-22/h1,3-4,7-11,20,25-26H,2,5-6,12-19H2.
What are the key properties of 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile?
3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile has a molecular weight of 455.61 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclohexylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 649382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).