1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine

C30H49N3O — CID 23141593

IUPAC1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine
SMILESCCC1(CC)CC=C(c2cc(N3CCC(OC)CC3)ccc2N2CCN(CC(C)C)CC2)CC1
InChIInChI=1S/C30H49N3O/c1-6-30(7-2)14-10-25(11-15-30)28-22-26(32-16-12-27(34-5)13-17-32)8-9-29(28)33-20-18-31(19-21-33)23-24(3)4/h8-10,22,24,27H,6-7,11-21,23H2,1-5H3
InChIKeyMVABTRUFEKMTCK-UHFFFAOYSA-N
MW467.74 g/mol
LogP6.45
Rot. Bonds8

About 1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine

1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine (PubChem CID 23141593) has the molecular formula C30H49N3O and a molecular weight of 467.74 g/mol. Its IUPAC name is 1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine
PubChem CID23141593
Molecular FormulaC30H49N3O
Molecular Weight467.74 g/mol
Exact Mass467.39
IUPAC Name1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine
SMILESCCC1(CC)CC=C(c2cc(N3CCC(OC)CC3)ccc2N2CCN(CC(C)C)CC2)CC1
InChIInChI=1S/C30H49N3O/c1-6-30(7-2)14-10-25(11-15-30)28-22-26(32-16-12-27(34-5)13-17-32)8-9-29(28)33-20-18-31(19-21-33)23-24(3)4/h8-10,22,24,27H,6-7,11-21,23H2,1-5H3
InChIKeyMVABTRUFEKMTCK-UHFFFAOYSA-N
XLogP6.45
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine?
The IUPAC name of 1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine (CID 23141593) is 1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine is CCC1(CC)CC=C(c2cc(N3CCC(OC)CC3)ccc2N2CCN(CC(C)C)CC2)CC1.
What is the InChIKey of 1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine?
The InChIKey is MVABTRUFEKMTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O/c1-6-30(7-2)14-10-25(11-15-30)28-22-26(32-16-12-27(34-5)13-17-32)8-9-29(28)33-20-18-31(19-21-33)23-24(3)4/h8-10,22,24,27H,6-7,11-21,23H2,1-5H3.
What are the key properties of 1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine?
1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine has a molecular weight of 467.74 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-diethylcyclohexen-1-yl)-4-(4-methoxypiperidin-1-yl)phenyl]-4-(2-methylpropyl)piperazine is sourced from PubChem (CID 23141593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).