1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine

C31H53N3O — CID 58767702

IUPAC1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
SMILESCCCCN1CCN(c2ccc(N3CCC(COC)CC3)cc2C2CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C31H53N3O/c1-7-8-13-32-16-18-34(19-17-32)29-10-9-27(33-14-11-25(12-15-33)23-35-6)20-28(29)26-21-30(2,3)24-31(4,5)22-26/h9-10,20,25-26H,7-8,11-19,21-24H2,1-6H3
InChIKeyMAQJEIQVHPGLKX-UHFFFAOYSA-N
MW483.79 g/mol
LogP6.79
Rot. Bonds8

About 1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine

1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine (PubChem CID 58767702) has the molecular formula C31H53N3O and a molecular weight of 483.79 g/mol. Its IUPAC name is 1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine.

Molecular Properties

Compound Name1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
PubChem CID58767702
Molecular FormulaC31H53N3O
Molecular Weight483.79 g/mol
Exact Mass483.42
IUPAC Name1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
SMILESCCCCN1CCN(c2ccc(N3CCC(COC)CC3)cc2C2CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C31H53N3O/c1-7-8-13-32-16-18-34(19-17-32)29-10-9-27(33-14-11-25(12-15-33)23-35-6)20-28(29)26-21-30(2,3)24-31(4,5)22-26/h9-10,20,25-26H,7-8,11-19,21-24H2,1-6H3
InChIKeyMAQJEIQVHPGLKX-UHFFFAOYSA-N
XLogP6.79
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.79
LogP ≤ 56.79
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-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
The IUPAC name of 1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine (CID 58767702) is 1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine.
What is the SMILES notation for 1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
The canonical SMILES for 1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine is CCCCN1CCN(c2ccc(N3CCC(COC)CC3)cc2C2CC(C)(C)CC(C)(C)C2)CC1.
What is the InChIKey of 1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
The InChIKey is MAQJEIQVHPGLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O/c1-7-8-13-32-16-18-34(19-17-32)29-10-9-27(33-14-11-25(12-15-33)23-35-6)20-28(29)26-21-30(2,3)24-31(4,5)22-26/h9-10,20,25-26H,7-8,11-19,21-24H2,1-6H3.
What are the key properties of 1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine?
1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine has a molecular weight of 483.79 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[4-(methoxymethyl)piperidin-1-yl]-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine is sourced from PubChem (CID 58767702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).