1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine

C21H40N2O2 — CID 153439588

IUPAC1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine
SMILESCC(C)(C)CC#CCOCCN1CCN(CCOCC(C)(C)C)CC1
InChIInChI=1S/C21H40N2O2/c1-20(2,3)9-7-8-16-24-17-14-22-10-12-23(13-11-22)15-18-25-19-21(4,5)6/h9-19H2,1-6H3
InChIKeyDCHDBQGGUMCZSR-UHFFFAOYSA-N
MW352.56 g/mol
LogP3.12
Rot. Bonds8

About 1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine

1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine (PubChem CID 153439588) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is 1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine
PubChem CID153439588
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Name1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine
SMILESCC(C)(C)CC#CCOCCN1CCN(CCOCC(C)(C)C)CC1
InChIInChI=1S/C21H40N2O2/c1-20(2,3)9-7-8-16-24-17-14-22-10-12-23(13-11-22)15-18-25-19-21(4,5)6/h9-19H2,1-6H3
InChIKeyDCHDBQGGUMCZSR-UHFFFAOYSA-N
XLogP3.12
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,3-dimethylbutoxy)ethyl]-4-(3,3-dimethylbutyl)piperazine
CID 139545699
N-tert-butyl-1-[2-(2,2-dimethylpropoxy)ethyl]piperidin-4-amine
CID 126654368
2-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]ethanol
CID 138648065
1-[2-(3,3-dimethylbutoxy)ethyl]-4-methylsulfanylpiperazine
CID 146617007
1-[2-(2-iodoethoxy)ethyl]-4-methylpiperazine
CID 122495026
1-tert-butyl-4-[2-[2-(4,4-dimethylpentoxy)ethoxy]ethyl]piperazine
CID 139545698
1-tert-butyl-4-[2-(2-propoxyethoxy)ethyl]piperazine
CID 166875795
1-[2-(2,2-dimethylbutoxy)ethyl]azocane
CID 175617991
1-tert-butyl-4-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]piperazine
CID 135167668
2-methyl-1-(2-morpholin-4-ylethoxy)propan-2-amine
CID 64537619
1-tert-butyl-4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]piperazine
CID 171446821
3-[2-(4-methylpiperazin-1-yl)ethoxymethyl]pentan-3-amine
CID 82892100

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine?
The IUPAC name of 1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine (CID 153439588) is 1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine.
What is the SMILES notation for 1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine?
The canonical SMILES for 1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine is CC(C)(C)CC#CCOCCN1CCN(CCOCC(C)(C)C)CC1.
What is the InChIKey of 1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine?
The InChIKey is DCHDBQGGUMCZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O2/c1-20(2,3)9-7-8-16-24-17-14-22-10-12-23(13-11-22)15-18-25-19-21(4,5)6/h9-19H2,1-6H3.
What are the key properties of 1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine?
1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine has a molecular weight of 352.56 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,5-dimethylhex-2-ynoxy)ethyl]-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine is sourced from PubChem (CID 153439588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).