1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane

C49H112N6 — CID 160676228

IUPAC1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
SMILESC.C.C.C.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCC(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N.C9H20N2.2C9H19N.C8H17N.4CH4/c1-10(2,3)9-5-7-11(4)8-6-9;1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;;;;/h9H,5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3;4*1H4
InChIKeyRNOJCDIZIGEGIY-UHFFFAOYSA-N
MW785.48 g/mol
LogP12.37
Rot. Bonds

About 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane

1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane (PubChem CID 160676228) has the molecular formula C49H112N6 and a molecular weight of 785.48 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane.

Molecular Properties

Compound Name1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
PubChem CID160676228
Molecular FormulaC49H112N6
Molecular Weight785.48 g/mol
Exact Mass784.89
IUPAC Name1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
SMILESC.C.C.C.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCC(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N.C9H20N2.2C9H19N.C8H17N.4CH4/c1-10(2,3)9-5-7-11(4)8-6-9;1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;;;;/h9H,5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3;4*1H4
InChIKeyRNOJCDIZIGEGIY-UHFFFAOYSA-N
XLogP12.37
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.48
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine
CID 134339698
1-tert-butyl-4-[1-[4-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,4-trimethylpentyl]piperidin-4-yl]piperazine
CID 134582770
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-[2-[1-[2-(4,4-Dimethylpiperidin-1-yl)ethyl]piperidin-4-yl]ethyl]-4-[2-(4-methylpiperidin-1-yl)ethyl]piperazine
CID 139363161
1-[2,4-Dimethyl-4-(1-methylpiperidin-4-yl)pentan-2-yl]-4-(2,3,3-trimethylpentan-2-yl)piperazine;1-[2,4-dimethyl-4-[4-(2,3,3-trimethylpentan-2-yl)piperidin-1-yl]pentan-2-yl]-4-methylpiperazine;ethane;methane;2-methylpropane
CID 153398691
1-(4,4-Dimethylhexan-2-yl)-4-[2,4-dimethyl-4-(1-methylpiperidin-4-yl)pentan-2-yl]piperazine;1-[2,4-dimethyl-4-[4-(2,3,3-trimethylpentan-2-yl)piperidin-1-yl]pentan-2-yl]-4-methylpiperazine;ethane;methane
CID 153544209
1-Tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine
CID 155296859
(1S,5R)-3-tert-butyl-6-[[4-tert-butyl-3-[2-[(1S,5R)-6-[(4-tert-butylpiperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropyl]piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane
CID 156551213
1-Tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;1-tert-butyl-4-[2-(1-tert-butylpiperidin-4-yl)ethyl]piperazine;1-tert-butyl-4-[2-(4-tert-butylpiperidin-1-yl)ethyl]piperidine;1-tert-butyl-4-[(1-tert-butylpiperidin-4-yl)methyl]piperazine;1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]piperidine;1-tert-butyl-4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methyl]piperazine;1-[(1-tert-butylpiperidin-4-yl)methyl]-4-(2,2-dimethylpropyl)piperazine;bis(1-tert-butyl-4-(piperidin-1-ylmethyl)piperidine);ethane
CID 157362860
3,5-Dimethyl-1-propan-2-ylpiperidine;methane;1-methyl-4-propan-2-ylpiperazine;4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazetidine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 157363951
3,6-Ditert-butyl-3-azabicyclo[3.1.0]hexane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine
CID 157734584
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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The IUPAC name of 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane (CID 160676228) is 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane.
What is the SMILES notation for 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The canonical SMILES for 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane is C.C.C.C.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CN1CCC(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
The InChIKey is RNOJCDIZIGEGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C9H20N2.2C9H19N.C8H17N.4CH4/c1-10(2,3)9-5-7-11(4)8-6-9;1-9(2,3)11-7-5-10(4)6-8-11;2*1-9(2,3)10-7-5-4-6-8-10;1-8(2,3)9-6-4-5-7-9;;;;/h9H,5-8H2,1-4H3;5-8H2,1-4H3;2*4-8H2,1-3H3;4-7H2,1-3H3;4*1H4.
What are the key properties of 1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane?
1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane has a molecular weight of 785.48 g/mol, XLogP of 12.37, 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;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane is sourced from PubChem (CID 160676228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).