2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine

C50H105N5O — CID 157482074

IUPAC2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
SMILESCC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CN(C(C)(C)C)CCO1.CN1CCN(C(C)(C)C)CC1C(C)(C)C
InChIInChI=1S/C13H28N2.C13H27N.C12H25NO.C12H25N/c1-12(2,3)11-10-15(13(4,5)6)9-8-14(11)7;1-12(2,3)11-8-7-9-14(10-11)13(4,5)6;1-11(2,3)10-9-13(7-8-14-10)12(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6/h11H,8-10H2,1-7H3;11H,7-10H2,1-6H3;10H,7-9H2,1-6H3;10H,7-9H2,1-6H3
InChIKeyBWGUMJSMWJSNNS-UHFFFAOYSA-N
MW792.42 g/mol
LogP11.67
Rot. Bonds

About 2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine

2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine (PubChem CID 157482074) has the molecular formula C50H105N5O and a molecular weight of 792.42 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine.

Molecular Properties

Compound Name2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
PubChem CID157482074
Molecular FormulaC50H105N5O
Molecular Weight792.42 g/mol
Exact Mass791.83
IUPAC Name2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
SMILESCC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CN(C(C)(C)C)CCO1.CN1CCN(C(C)(C)C)CC1C(C)(C)C
InChIInChI=1S/C13H28N2.C13H27N.C12H25NO.C12H25N/c1-12(2,3)11-10-15(13(4,5)6)9-8-14(11)7;1-12(2,3)11-8-7-9-14(10-11)13(4,5)6;1-11(2,3)10-9-13(7-8-14-10)12(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6/h11H,8-10H2,1-7H3;11H,7-10H2,1-6H3;10H,7-9H2,1-6H3;10H,7-9H2,1-6H3
InChIKeyBWGUMJSMWJSNNS-UHFFFAOYSA-N
XLogP11.67
TPSA25.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.42
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine with MolForge

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Launch Full Analysis

Related Compounds

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CID 157116364
1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane
CID 159756767
1-tert-butyl-3-(2-iodopropan-2-yl)piperidine
CID 170043848
bis(tert-butylcyclohexane);bis(tert-butylcyclopentane);1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;(2R)-2-tert-butyl-1-methylpyrrolidine;(2S)-2-tert-butyl-1-methylpyrrolidine;bis(1-tert-butylpiperidine);methane
CID 159296584
1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)
CID 165100869
2-tert-butyl-1-methylpiperidine;3-tert-butyl-1-methylpyrrolidine
CID 156743098
2-[(3R)-1-tert-butylpyrrolidin-3-yl]propan-2-ol
CID 177116525
(3S)-3-tert-butyl-1-methylpiperidine
CID 129190972
3-tert-butyl-1-(2-methylbutan-2-yl)pyrrolidine
CID 155259857
1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 160676228
4-tert-butyl-2-fluoromorpholine
CID 168840336
2-tert-butyl-4-cyclobutyl-1-methylpiperazine
CID 134195464

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
The IUPAC name of 2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine (CID 157482074) is 2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine.
What is the SMILES notation for 2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
The canonical SMILES for 2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine is CC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)C1.CC(C)(C)C1CN(C(C)(C)C)CCO1.CN1CCN(C(C)(C)C)CC1C(C)(C)C.
What is the InChIKey of 2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
The InChIKey is BWGUMJSMWJSNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2.C13H27N.C12H25NO.C12H25N/c1-12(2,3)11-10-15(13(4,5)6)9-8-14(11)7;1-12(2,3)11-8-7-9-14(10-11)13(4,5)6;1-11(2,3)10-9-13(7-8-14-10)12(4,5)6;1-11(2,3)10-7-8-13(9-10)12(4,5)6/h11H,8-10H2,1-7H3;11H,7-10H2,1-6H3;10H,7-9H2,1-6H3;10H,7-9H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine?
2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine has a molecular weight of 792.42 g/mol, XLogP of 11.67, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-methylpiperazine;2,4-ditert-butylmorpholine;1,3-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine is sourced from PubChem (CID 157482074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).