1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine

C38H80N4 — CID 159656736

IUPAC1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine
SMILESCC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/2C13H27N.C12H26N2/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-12(2,3)11-8-7-9-14(10-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h2*11H,7-10H2,1-6H3;7-10H2,1-6H3
InChIKeyMSGSWBOBCMNGKS-UHFFFAOYSA-N
MW593.09 g/mol
LogP9.29
Rot. Bonds

About 1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine

1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine (PubChem CID 159656736) has the molecular formula C38H80N4 and a molecular weight of 593.09 g/mol. Its IUPAC name is 1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine.

Molecular Properties

Compound Name1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine
PubChem CID159656736
Molecular FormulaC38H80N4
Molecular Weight593.09 g/mol
Exact Mass592.64
IUPAC Name1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine
SMILESCC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/2C13H27N.C12H26N2/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-12(2,3)11-8-7-9-14(10-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h2*11H,7-10H2,1-6H3;7-10H2,1-6H3
InChIKeyMSGSWBOBCMNGKS-UHFFFAOYSA-N
XLogP9.29
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.09
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine
CID 159237982
(2S,4S)-1-tert-butyl-2,4-dimethylpiperidine;(2R,4R)-1-tert-butyl-2,4-dimethylpiperidine;1,4-ditert-butyl-2-(trifluoromethyl)piperidine;ethane
CID 161146918
Tetramethylquinuclidine
CID 129794365
1,2,2,6,6-Pentamethyl-4-[1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1-[1-(1,2,2,6,6-pentamethylpiperidin-4-yl)propyl]tetradecyl]piperidine
CID 57161777
3-Tert-butyl-9-[(1-methylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane
CID 58101750
2-[1-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-methylhexan-2-yl]piperidin-4-yl]-N,N-dimethylethanamine
CID 126724895
1-Tert-butyl-4-[4-methyl-4-(1-methylpiperidin-4-yl)pentan-2-yl]piperazine
CID 129100137
1-tert-butyl-N-[(4-tert-butyl-1-methylpiperidin-2-yl)methyl]-N-methylpiperidin-3-amine
CID 131975394
1-Methyl-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]piperazine
CID 132097807
1-Tert-butyl-4-[5-(4-tert-butylpiperidin-1-yl)-2,5-dimethylhexan-2-yl]piperazine
CID 132137709
1-[5-(4-Tert-butylpiperidin-1-yl)-2-methylhexan-2-yl]-4-propan-2-ylpiperazine
CID 134183908
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

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine?
The IUPAC name of 1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine (CID 159656736) is 1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine.
What is the SMILES notation for 1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine?
The canonical SMILES for 1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine is CC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine?
The InChIKey is MSGSWBOBCMNGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H27N.C12H26N2/c1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-12(2,3)11-8-7-9-14(10-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h2*11H,7-10H2,1-6H3;7-10H2,1-6H3.
What are the key properties of 1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine?
1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine has a molecular weight of 593.09 g/mol, XLogP of 9.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylpiperazine;1,3-ditert-butylpiperidine;1,4-ditert-butylpiperidine is sourced from PubChem (CID 159656736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).