1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine

C27H30N6 — CID 3209688

IUPAC1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
SMILESCc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N6/c1-22-12-14-25(15-13-22)26(27-28-29-30-33(27)21-24-10-6-3-7-11-24)32-18-16-31(17-19-32)20-23-8-4-2-5-9-23/h2-15,26H,16-21H2,1H3
InChIKeyBAHAGVZASXZYPB-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.94
Rot. Bonds7

About 1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine

1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine (PubChem CID 3209688) has the molecular formula C27H30N6 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
PubChem CID3209688
Molecular FormulaC27H30N6
Molecular Weight438.58 g/mol
Exact Mass438.25
IUPAC Name1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
SMILESCc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N6/c1-22-12-14-25(15-13-22)26(27-28-29-30-33(27)21-24-10-6-3-7-11-24)32-18-16-31(17-19-32)20-23-8-4-2-5-9-23/h2-15,26H,16-21H2,1H3
InChIKeyBAHAGVZASXZYPB-UHFFFAOYSA-N
XLogP3.94
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine (CID 3209688) is 1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine is Cc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine?
The InChIKey is BAHAGVZASXZYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6/c1-22-12-14-25(15-13-22)26(27-28-29-30-33(27)21-24-10-6-3-7-11-24)32-18-16-31(17-19-32)20-23-8-4-2-5-9-23/h2-15,26H,16-21H2,1H3.
What are the key properties of 1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine?
1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine has a molecular weight of 438.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine is sourced from PubChem (CID 3209688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).