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

C25H41ClN6 — CID 23141863

IUPAC1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2cc(-c3nn[nH]n3)ccc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C25H40N6.ClH/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);1H
InChIKeyNXBCGCUIJKJGMM-UHFFFAOYSA-N
MW461.10 g/mol
LogP5.53
Rot. Bonds6

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

1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine;hydrochloride (PubChem CID 23141863) has the molecular formula C25H41ClN6 and a molecular weight of 461.10 g/mol. Its IUPAC name is 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine;hydrochloride
PubChem CID23141863
Molecular FormulaC25H41ClN6
Molecular Weight461.10 g/mol
Exact Mass460.31
IUPAC Name1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2cc(-c3nn[nH]n3)ccc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C25H40N6.ClH/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);1H
InChIKeyNXBCGCUIJKJGMM-UHFFFAOYSA-N
XLogP5.53
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.10
LogP ≤ 55.53
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;hydrochloride?
The IUPAC name of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine;hydrochloride (CID 23141863) is 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine;hydrochloride is CCCCN1CCN(c2cc(-c3nn[nH]n3)ccc2C2CCC(C(C)(C)C)CC2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine;hydrochloride?
The InChIKey is NXBCGCUIJKJGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6.ClH/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);1H.
What are the key properties of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine;hydrochloride?
1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-(2H-tetrazol-5-yl)phenyl]piperazine;hydrochloride has a molecular weight of 461.10 g/mol, XLogP of 5.53, 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;hydrochloride is sourced from PubChem (CID 23141863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).