1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride

C28H48ClN3O — CID 23141550

IUPAC1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2CCC(C)(C)CC2)CC1.Cl
InChIInChI=1S/C28H47N3O.ClH/c1-5-6-15-29-18-20-31(21-19-29)27-8-7-24(30-16-11-25(32-4)12-17-30)22-26(27)23-9-13-28(2,3)14-10-23;/h7-8,22-23,25H,5-6,9-21H2,1-4H3;1H
InChIKeyNSDIVUVGVICHSL-UHFFFAOYSA-N
MW478.17 g/mol
LogP6.33
Rot. Bonds7

About 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride

1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride (PubChem CID 23141550) has the molecular formula C28H48ClN3O and a molecular weight of 478.17 g/mol. Its IUPAC name is 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
PubChem CID23141550
Molecular FormulaC28H48ClN3O
Molecular Weight478.17 g/mol
Exact Mass477.35
IUPAC Name1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2CCC(C)(C)CC2)CC1.Cl
InChIInChI=1S/C28H47N3O.ClH/c1-5-6-15-29-18-20-31(21-19-29)27-8-7-24(30-16-11-25(32-4)12-17-30)22-26(27)23-9-13-28(2,3)14-10-23;/h7-8,22-23,25H,5-6,9-21H2,1-4H3;1H
InChIKeyNSDIVUVGVICHSL-UHFFFAOYSA-N
XLogP6.33
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.17
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride (CID 23141550) is 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride is CCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2CCC(C)(C)CC2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride?
The InChIKey is NSDIVUVGVICHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O.ClH/c1-5-6-15-29-18-20-31(21-19-29)27-8-7-24(30-16-11-25(32-4)12-17-30)22-26(27)23-9-13-28(2,3)14-10-23;/h7-8,22-23,25H,5-6,9-21H2,1-4H3;1H.
What are the key properties of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride?
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride has a molecular weight of 478.17 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 23141550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).