3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine

C21H43FN4O — CID 177147453

IUPAC3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine
SMILESCC(C)N1CC(COCCC2(C)CN(C(C)C)CC(CF)N2)NC(C)(C)C1
InChIInChI=1S/C21H43FN4O/c1-16(2)25-12-19(23-20(5,6)14-25)13-27-9-8-21(7)15-26(17(3)4)11-18(10-22)24-21/h16-19,23-24H,8-15H2,1-7H3
InChIKeyQLMFGIPQEDLYTG-UHFFFAOYSA-N
MW386.60 g/mol
LogP2.26
Rot. Bonds8

About 3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine

3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine (PubChem CID 177147453) has the molecular formula C21H43FN4O and a molecular weight of 386.60 g/mol. Its IUPAC name is 3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine.

Molecular Properties

Compound Name3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine
PubChem CID177147453
Molecular FormulaC21H43FN4O
Molecular Weight386.60 g/mol
Exact Mass386.34
IUPAC Name3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine
SMILESCC(C)N1CC(COCCC2(C)CN(C(C)C)CC(CF)N2)NC(C)(C)C1
InChIInChI=1S/C21H43FN4O/c1-16(2)25-12-19(23-20(5,6)14-25)13-27-9-8-21(7)15-26(17(3)4)11-18(10-22)24-21/h16-19,23-24H,8-15H2,1-7H3
InChIKeyQLMFGIPQEDLYTG-UHFFFAOYSA-N
XLogP2.26
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine?
The IUPAC name of 3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine (CID 177147453) is 3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine.
What is the SMILES notation for 3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine?
The canonical SMILES for 3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine is CC(C)N1CC(COCCC2(C)CN(C(C)C)CC(CF)N2)NC(C)(C)C1.
What is the InChIKey of 3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine?
The InChIKey is QLMFGIPQEDLYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43FN4O/c1-16(2)25-12-19(23-20(5,6)14-25)13-27-9-8-21(7)15-26(17(3)4)11-18(10-22)24-21/h16-19,23-24H,8-15H2,1-7H3.
What are the key properties of 3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine?
3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine has a molecular weight of 386.60 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6,6-dimethyl-4-propan-2-ylpiperazin-2-yl)methoxy]ethyl]-5-(fluoromethyl)-3-methyl-1-propan-2-ylpiperazine is sourced from PubChem (CID 177147453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).