1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine

C30H49N3O — CID 11155577

IUPAC1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine
SMILESCCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2=CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C30H49N3O/c1-6-7-16-31-19-21-33(22-20-31)29-13-12-26(32-17-14-27(34-5)15-18-32)23-28(29)24-8-10-25(11-9-24)30(2,3)4/h8,12-13,23,25,27H,6-7,9-11,14-22H2,1-5H3
InChIKeyLFYRTHYPJGRRLT-UHFFFAOYSA-N
MW467.74 g/mol
LogP6.45
Rot. Bonds7

About 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine

1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine (PubChem CID 11155577) has the molecular formula C30H49N3O and a molecular weight of 467.74 g/mol. Its IUPAC name is 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine
PubChem CID11155577
Molecular FormulaC30H49N3O
Molecular Weight467.74 g/mol
Exact Mass467.39
IUPAC Name1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine
SMILESCCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2=CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C30H49N3O/c1-6-7-16-31-19-21-33(22-20-31)29-13-12-26(32-17-14-27(34-5)15-18-32)23-28(29)24-8-10-25(11-9-24)30(2,3)4/h8,12-13,23,25,27H,6-7,9-11,14-22H2,1-5H3
InChIKeyLFYRTHYPJGRRLT-UHFFFAOYSA-N
XLogP6.45
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 56.45
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-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine?
The IUPAC name of 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine (CID 11155577) is 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine.
What is the SMILES notation for 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine?
The canonical SMILES for 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine is CCCCN1CCN(c2ccc(N3CCC(OC)CC3)cc2C2=CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine?
The InChIKey is LFYRTHYPJGRRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O/c1-6-7-16-31-19-21-33(22-20-31)29-13-12-26(32-17-14-27(34-5)15-18-32)23-28(29)24-8-10-25(11-9-24)30(2,3)4/h8,12-13,23,25,27H,6-7,9-11,14-22H2,1-5H3.
What are the key properties of 1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine?
1-butyl-4-[2-(4-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine has a molecular weight of 467.74 g/mol, XLogP of 6.45, 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-tert-butylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]piperazine is sourced from PubChem (CID 11155577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).