1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine

C44H94N6 — CID 158901146

IUPAC1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H20N2.3C9H19N.C8H17N/c1-9(2,3)11-7-5-10(4)6-8-11;3*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h5-8H2,1-4H3;3*4-8H2,1-3H3;4-7H2,1-3H3
InChIKeyJFLPXRXSJBFLBV-UHFFFAOYSA-N
MW707.28 g/mol
LogP9.73
Rot. Bonds

About 1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine

1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine (PubChem CID 158901146) has the molecular formula C44H94N6 and a molecular weight of 707.28 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine
PubChem CID158901146
Molecular FormulaC44H94N6
Molecular Weight707.28 g/mol
Exact Mass706.75
IUPAC Name1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine
SMILESCC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C9H20N2.3C9H19N.C8H17N/c1-9(2,3)11-7-5-10(4)6-8-11;3*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h5-8H2,1-4H3;3*4-8H2,1-3H3;4-7H2,1-3H3
InChIKeyJFLPXRXSJBFLBV-UHFFFAOYSA-N
XLogP9.73
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.28
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine
CID 138656878
1-Methyl-2-(piperidin-1-ylmethyl)piperidine;1-[(1-methylpyrrolidin-2-yl)methyl]piperidine;1-methyl-2-(pyrrolidin-1-ylmethyl)piperidine
CID 143456779
(2S)-4-tert-butyl-2-[[4-tert-butyl-1-[2-(1-tert-butylpiperidin-4-yl)ethyl]piperazin-2-yl]methyl]-1-[(1-tert-butylpiperidin-4-yl)methyl]piperazine
CID 156193729
2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-4-methylpiperazine;methane
CID 157321219
1-Tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine)
CID 157350283
Bis(1,4-dimethylpiperazine);1-methylpiperidine;1-methylpyrrolidine
CID 157439064
1,4-Dimethylpiperazine;methane;bis(1-methylpiperidine);1-methylpyrrolidine
CID 157461988
Methane;1-methyl-4-(2-methylpropyl)piperazine;tris(1-(2-methylpropyl)piperidine)
CID 157544955
1,4-Dimethylpiperazine;bis(1-methylpiperidine);1-methylpyrrolidine
CID 157877999
1-Tert-butyl-4-(2,2-dimethylpropyl)piperazine;1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;ethane
CID 157932353
1,4-Dimethylpiperazine;methane;bis(1-methylpiperidine);1-methylpyrrolidine
CID 158178488
1-Tert-butyl-4-methylpiperazine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 158187720

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The IUPAC name of 1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine (CID 158901146) is 1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine.
What is the SMILES notation for 1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The canonical SMILES for 1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine is CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
The InChIKey is JFLPXRXSJBFLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2.3C9H19N.C8H17N/c1-9(2,3)11-7-5-10(4)6-8-11;3*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9/h5-8H2,1-4H3;3*4-8H2,1-3H3;4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine?
1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine has a molecular weight of 707.28 g/mol, XLogP of 9.73, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylpiperazine;tris(1-tert-butylpiperidine);1-tert-butylpyrrolidine is sourced from PubChem (CID 158901146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).