1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine

C29H49N3O — CID 11178556

IUPAC1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine
SMILESCCCCN1CCN(c2ccc(N3CCC(OCC)CC3)cc2C2CCC(C)(C)CC2)CC1
InChIInChI=1S/C29H49N3O/c1-5-7-16-30-19-21-32(22-20-30)28-9-8-25(31-17-12-26(13-18-31)33-6-2)23-27(28)24-10-14-29(3,4)15-11-24/h8-9,23-24,26H,5-7,10-22H2,1-4H3
InChIKeyXLBFXIPYDZGXIQ-UHFFFAOYSA-N
MW455.73 g/mol
LogP6.30
Rot. Bonds8

About 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine

1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine (PubChem CID 11178556) has the molecular formula C29H49N3O and a molecular weight of 455.73 g/mol. Its IUPAC name is 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine
PubChem CID11178556
Molecular FormulaC29H49N3O
Molecular Weight455.73 g/mol
Exact Mass455.39
IUPAC Name1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine
SMILESCCCCN1CCN(c2ccc(N3CCC(OCC)CC3)cc2C2CCC(C)(C)CC2)CC1
InChIInChI=1S/C29H49N3O/c1-5-7-16-30-19-21-32(22-20-30)28-9-8-25(31-17-12-26(13-18-31)33-6-2)23-27(28)24-10-14-29(3,4)15-11-24/h8-9,23-24,26H,5-7,10-22H2,1-4H3
InChIKeyXLBFXIPYDZGXIQ-UHFFFAOYSA-N
XLogP6.30
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.73
LogP ≤ 56.30
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-ethoxypiperidin-1-yl)phenyl]piperazine?
The IUPAC name of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine (CID 11178556) is 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine.
What is the SMILES notation for 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine?
The canonical SMILES for 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine is CCCCN1CCN(c2ccc(N3CCC(OCC)CC3)cc2C2CCC(C)(C)CC2)CC1.
What is the InChIKey of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine?
The InChIKey is XLBFXIPYDZGXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O/c1-5-7-16-30-19-21-32(22-20-30)28-9-8-25(31-17-12-26(13-18-31)33-6-2)23-27(28)24-10-14-29(3,4)15-11-24/h8-9,23-24,26H,5-7,10-22H2,1-4H3.
What are the key properties of 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine?
1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxypiperidin-1-yl)phenyl]piperazine has a molecular weight of 455.73 g/mol, XLogP of 6.30, 8 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-ethoxypiperidin-1-yl)phenyl]piperazine is sourced from PubChem (CID 11178556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).