2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate

C24H37FN2O2 — CID 142475075

IUPAC2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate
SMILESCC(C)=CC(CC(C)(C)c1ccc(F)cc1)N1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C24H37FN2O2/c1-18(2)15-22(16-24(5,6)20-7-9-21(25)10-8-20)26-11-13-27(14-12-26)23(28)29-17-19(3)4/h7-10,15,19,22H,11-14,16-17H2,1-6H3
InChIKeyVCJPUHBRKFMWIH-UHFFFAOYSA-N
MW404.57 g/mol
LogP5.24
Rot. Bonds7

About 2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate

2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate (PubChem CID 142475075) has the molecular formula C24H37FN2O2 and a molecular weight of 404.57 g/mol. Its IUPAC name is 2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate
PubChem CID142475075
Molecular FormulaC24H37FN2O2
Molecular Weight404.57 g/mol
Exact Mass404.28
IUPAC Name2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate
SMILESCC(C)=CC(CC(C)(C)c1ccc(F)cc1)N1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C24H37FN2O2/c1-18(2)15-22(16-24(5,6)20-7-9-21(25)10-8-20)26-11-13-27(14-12-26)23(28)29-17-19(3)4/h7-10,15,19,22H,11-14,16-17H2,1-6H3
InChIKeyVCJPUHBRKFMWIH-UHFFFAOYSA-N
XLogP5.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate (CID 142475075) is 2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate is CC(C)=CC(CC(C)(C)c1ccc(F)cc1)N1CCN(C(=O)OCC(C)C)CC1.
What is the InChIKey of 2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate?
The InChIKey is VCJPUHBRKFMWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FN2O2/c1-18(2)15-22(16-24(5,6)20-7-9-21(25)10-8-20)26-11-13-27(14-12-26)23(28)29-17-19(3)4/h7-10,15,19,22H,11-14,16-17H2,1-6H3.
What are the key properties of 2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate?
2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate has a molecular weight of 404.57 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142475075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).