1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine

C25H40N6 — CID 23141864

IUPAC1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine
SMILESCCCCN1CCN(c2cc(-c3nn[nH]n3)ccc2C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C25H40N6/c1-5-6-13-30-14-16-31(17-15-30)23-18-20(24-26-28-29-27-24)9-12-22(23)19-7-10-21(11-8-19)25(2,3)4/h9,12,18-19,21H,5-8,10-11,13-17H2,1-4H3,(H,26,27,28,29)
InChIKeyBJMZBSOOHDXJLM-UHFFFAOYSA-N
MW424.64 g/mol
LogP5.11
Rot. Bonds6

About 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine

1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine (PubChem CID 23141864) has the molecular formula C25H40N6 and a molecular weight of 424.64 g/mol. Its IUPAC name is 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine
PubChem CID23141864
Molecular FormulaC25H40N6
Molecular Weight424.64 g/mol
Exact Mass424.33
IUPAC Name1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine
SMILESCCCCN1CCN(c2cc(-c3nn[nH]n3)ccc2C2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C25H40N6/c1-5-6-13-30-14-16-31(17-15-30)23-18-20(24-26-28-29-27-24)9-12-22(23)19-7-10-21(11-8-19)25(2,3)4/h9,12,18-19,21H,5-8,10-11,13-17H2,1-4H3,(H,26,27,28,29)
InChIKeyBJMZBSOOHDXJLM-UHFFFAOYSA-N
XLogP5.11
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.64
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine?
The IUPAC name of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine (CID 23141864) is 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine.
What is the SMILES notation for 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine?
The canonical SMILES for 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine is CCCCN1CCN(c2cc(-c3nn[nH]n3)ccc2C2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine?
The InChIKey is BJMZBSOOHDXJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6/c1-5-6-13-30-14-16-31(17-15-30)23-18-20(24-26-28-29-27-24)9-12-22(23)19-7-10-21(11-8-19)25(2,3)4/h9,12,18-19,21H,5-8,10-11,13-17H2,1-4H3,(H,26,27,28,29).
What are the key properties of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine?
1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine has a molecular weight of 424.64 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine is sourced from PubChem (CID 23141864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).