4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride

C25H42ClN3O — CID 174502572

IUPAC4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride
SMILESCC(CCC(N)=O)N1CCN(c2ccccc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C25H41N3O.ClH/c1-19(9-14-24(26)29)27-15-17-28(18-16-27)23-8-6-5-7-22(23)20-10-12-21(13-11-20)25(2,3)4;/h5-8,19-21H,9-18H2,1-4H3,(H2,26,29);1H
InChIKeyQGLRHQFQASTDNU-UHFFFAOYSA-N
MW436.08 g/mol
LogP5.20
Rot. Bonds6

About 4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride

4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride (PubChem CID 174502572) has the molecular formula C25H42ClN3O and a molecular weight of 436.08 g/mol. Its IUPAC name is 4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride
PubChem CID174502572
Molecular FormulaC25H42ClN3O
Molecular Weight436.08 g/mol
Exact Mass435.30
IUPAC Name4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride
SMILESCC(CCC(N)=O)N1CCN(c2ccccc2C2CCC(C(C)(C)C)CC2)CC1.Cl
InChIInChI=1S/C25H41N3O.ClH/c1-19(9-14-24(26)29)27-15-17-28(18-16-27)23-8-6-5-7-22(23)20-10-12-21(13-11-20)25(2,3)4;/h5-8,19-21H,9-18H2,1-4H3,(H2,26,29);1H
InChIKeyQGLRHQFQASTDNU-UHFFFAOYSA-N
XLogP5.20
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.08
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride?
The IUPAC name of 4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride (CID 174502572) is 4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride.
What is the SMILES notation for 4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride?
The canonical SMILES for 4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride is CC(CCC(N)=O)N1CCN(c2ccccc2C2CCC(C(C)(C)C)CC2)CC1.Cl.
What is the InChIKey of 4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride?
The InChIKey is QGLRHQFQASTDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O.ClH/c1-19(9-14-24(26)29)27-15-17-28(18-16-27)23-8-6-5-7-22(23)20-10-12-21(13-11-20)25(2,3)4;/h5-8,19-21H,9-18H2,1-4H3,(H2,26,29);1H.
What are the key properties of 4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride?
4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride has a molecular weight of 436.08 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-tert-butylcyclohexyl)phenyl]piperazin-1-yl]pentanamide;hydrochloride is sourced from PubChem (CID 174502572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).