3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane

C22H36N2O — CID 112752390

IUPAC3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane
SMILESCC(C)(C)C1CNC2(CCCCC2)CN1CCOCc1ccccc1
InChIInChI=1S/C22H36N2O/c1-21(2,3)20-16-23-22(12-8-5-9-13-22)18-24(20)14-15-25-17-19-10-6-4-7-11-19/h4,6-7,10-11,20,23H,5,8-9,12-18H2,1-3H3
InChIKeyBJCAZWWQAAJDMQ-UHFFFAOYSA-N
MW344.54 g/mol
LogP4.23
Rot. Bonds5

About 3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane

3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane (PubChem CID 112752390) has the molecular formula C22H36N2O and a molecular weight of 344.54 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane
PubChem CID112752390
Molecular FormulaC22H36N2O
Molecular Weight344.54 g/mol
Exact Mass344.28
IUPAC Name3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane
SMILESCC(C)(C)C1CNC2(CCCCC2)CN1CCOCc1ccccc1
InChIInChI=1S/C22H36N2O/c1-21(2,3)20-16-23-22(12-8-5-9-13-22)18-24(20)14-15-25-17-19-10-6-4-7-11-19/h4,6-7,10-11,20,23H,5,8-9,12-18H2,1-3H3
InChIKeyBJCAZWWQAAJDMQ-UHFFFAOYSA-N
XLogP4.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(2-methylpropyl)-9-(2-phenylmethoxyethyl)-6,9-diazaspiro[4.5]decane
CID 112752388
8-tert-butyl-9-[2-(2-methoxyethoxy)ethyl]-6,9-diazaspiro[4.5]decane
CID 64877000
8-tert-butyl-9-[(1-methylpyrazol-3-yl)methyl]-6,9-diazaspiro[4.5]decane
CID 82872333
3-benzyl-4-ethyl-1,4-diazaspiro[5.5]undecane
CID 64877822
1-benzyl-2-tert-butyl-5,5-dimethylpiperazine
CID 64839732
4-(2-phenylmethoxyethyl)-1,4-diazabicyclo[3.2.2]nonane
CID 11436891
9-benzyl-8-propyl-6,9-diazaspiro[4.5]decane
CID 64877176
3-benzyl-4-prop-2-enyl-1,4-diazaspiro[5.5]undecane
CID 64878013
2-tert-butyl-1-(2-ethoxyethyl)-5-ethyl-5-methylpiperazine
CID 64848895
3-methyl-4-[(2-methylphenyl)methyl]-1,4-diazaspiro[5.5]undecane
CID 64877988
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
9-but-3-ynyl-8-phenyl-6,9-diazaspiro[4.5]decane
CID 64939513

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane (CID 112752390) is 3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane is CC(C)(C)C1CNC2(CCCCC2)CN1CCOCc1ccccc1.
What is the InChIKey of 3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane?
The InChIKey is BJCAZWWQAAJDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O/c1-21(2,3)20-16-23-22(12-8-5-9-13-22)18-24(20)14-15-25-17-19-10-6-4-7-11-19/h4,6-7,10-11,20,23H,5,8-9,12-18H2,1-3H3.
What are the key properties of 3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane?
3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane has a molecular weight of 344.54 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-phenylmethoxyethyl)-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 112752390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).