1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride

C28H41ClN2 — CID 69294772

IUPAC1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2ccc3ccccc3c2C2=CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C28H40N2.ClH/c1-5-6-17-29-18-20-30(21-19-29)26-16-13-22-9-7-8-10-25(22)27(26)23-11-14-24(15-12-23)28(2,3)4;/h7-11,13,16,24H,5-6,12,14-15,17-21H2,1-4H3;1H
InChIKeyXKMVKCFAJMHWHL-UHFFFAOYSA-N
MW441.10 g/mol
LogP7.41
Rot. Bonds5

About 1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride

1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride (PubChem CID 69294772) has the molecular formula C28H41ClN2 and a molecular weight of 441.10 g/mol. Its IUPAC name is 1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride
PubChem CID69294772
Molecular FormulaC28H41ClN2
Molecular Weight441.10 g/mol
Exact Mass440.30
IUPAC Name1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2ccc3ccccc3c2C2=CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C28H40N2.ClH/c1-5-6-17-29-18-20-30(21-19-29)26-16-13-22-9-7-8-10-25(22)27(26)23-11-14-24(15-12-23)28(2,3)4;/h7-11,13,16,24H,5-6,12,14-15,17-21H2,1-4H3;1H
InChIKeyXKMVKCFAJMHWHL-UHFFFAOYSA-N
XLogP7.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.10
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride?
The IUPAC name of 1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride (CID 69294772) is 1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride?
The canonical SMILES for 1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride is CCCCN1CCN(c2ccc3ccccc3c2C2=CCC(C(C)(C)C)CC2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride?
The InChIKey is XKMVKCFAJMHWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2.ClH/c1-5-6-17-29-18-20-30(21-19-29)26-16-13-22-9-7-8-10-25(22)27(26)23-11-14-24(15-12-23)28(2,3)4;/h7-11,13,16,24H,5-6,12,14-15,17-21H2,1-4H3;1H.
What are the key properties of 1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride?
1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride has a molecular weight of 441.10 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[1-(4-tert-butylcyclohexen-1-yl)naphthalen-2-yl]piperazine;hydrochloride is sourced from PubChem (CID 69294772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).