1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride

C28H48ClN3 — CID 23141815

IUPAC1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2cc(N3CCCC3)ccc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C28H47N3.ClH/c1-5-6-15-29-18-20-31(21-19-29)27-22-25(30-16-7-8-17-30)13-14-26(27)23-9-11-24(12-10-23)28(2,3)4;/h13-14,22-24H,5-12,15-21H2,1-4H3;1H
InChIKeyVEJYZXMSVMBYEG-UHFFFAOYSA-N
MW462.17 g/mol
LogP6.95
Rot. Bonds6

About 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride

1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride (PubChem CID 23141815) has the molecular formula C28H48ClN3 and a molecular weight of 462.17 g/mol. Its IUPAC name is 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
PubChem CID23141815
Molecular FormulaC28H48ClN3
Molecular Weight462.17 g/mol
Exact Mass461.35
IUPAC Name1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2cc(N3CCCC3)ccc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C28H47N3.ClH/c1-5-6-15-29-18-20-31(21-19-29)27-22-25(30-16-7-8-17-30)13-14-26(27)23-9-11-24(12-10-23)28(2,3)4;/h13-14,22-24H,5-12,15-21H2,1-4H3;1H
InChIKeyVEJYZXMSVMBYEG-UHFFFAOYSA-N
XLogP6.95
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.17
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride?
The IUPAC name of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride (CID 23141815) is 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride?
The canonical SMILES for 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride is CCCCN1CCN(c2cc(N3CCCC3)ccc2C2CCC(C(C)(C)C)CC2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride?
The InChIKey is VEJYZXMSVMBYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3.ClH/c1-5-6-15-29-18-20-31(21-19-29)27-22-25(30-16-7-8-17-30)13-14-26(27)23-9-11-24(12-10-23)28(2,3)4;/h13-14,22-24H,5-12,15-21H2,1-4H3;1H.
What are the key properties of 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride?
1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride has a molecular weight of 462.17 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride is sourced from PubChem (CID 23141815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).