1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine

C38H78N4 — CID 158834320

IUPAC1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine
SMILESCC(C)(C)C1=CCN(C(C)(C)C)CC1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H27N.C13H25N.C12H26N2/c2*1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h11H,7-10H2,1-6H3;7H,8-10H2,1-6H3;7-10H2,1-6H3
InChIKeyIXLBJVOYWFHTAC-UHFFFAOYSA-N
MW591.07 g/mol
LogP9.21
Rot. Bonds

About 1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine

1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine (PubChem CID 158834320) has the molecular formula C38H78N4 and a molecular weight of 591.07 g/mol. Its IUPAC name is 1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine.

Molecular Properties

Compound Name1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine
PubChem CID158834320
Molecular FormulaC38H78N4
Molecular Weight591.07 g/mol
Exact Mass590.62
IUPAC Name1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine
SMILESCC(C)(C)C1=CCN(C(C)(C)C)CC1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H27N.C13H25N.C12H26N2/c2*1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h11H,7-10H2,1-6H3;7H,8-10H2,1-6H3;7-10H2,1-6H3
InChIKeyIXLBJVOYWFHTAC-UHFFFAOYSA-N
XLogP9.21
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.07
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine with MolForge

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Launch Full Analysis

Related Compounds

1-(2-methyl-2-piperidin-1-ylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine
CID 130238698
1-[2,3-dimethyl-3-(1-propan-2-ylpiperidin-4-yl)butan-2-yl]-4-propan-2-yl-3,6-dihydro-2H-pyridine
CID 155277851
1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine
CID 157580758
methane;1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine
CID 157598202
1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,3-ditert-butyl-2,5-dihydropyrrole;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine
CID 157809289
1,4-dimethyl-3,6-dihydro-2H-pyridine;1,5-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;1,3-dimethylpiperidine;1,4-dimethylpiperidine
CID 158143139
1-tert-butyl-3,4-dimethylpiperidine;1-tert-butyl-4-methyl-3,6-dihydro-2H-pyridine
CID 158169610
1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;1,4-dimethylpiperidine
CID 158248494
4-tert-butyl-1-methyl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-methylpiperidine
CID 158264984
4,4-dimethyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-methyl-4-propan-2-ylpiperazine
CID 158283976
1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;4-tert-butylpiperidine;4-tert-butyl-1,2,3,6-tetrahydropyridine
CID 158808727
1-tert-butyl-4-methyl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;methane
CID 158905108

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine?
The IUPAC name of 1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine (CID 158834320) is 1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine.
What is the SMILES notation for 1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine?
The canonical SMILES for 1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine is CC(C)(C)C1=CCN(C(C)(C)C)CC1.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-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine?
The InChIKey is IXLBJVOYWFHTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.C13H25N.C12H26N2/c2*1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h11H,7-10H2,1-6H3;7H,8-10H2,1-6H3;7-10H2,1-6H3.
What are the key properties of 1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine?
1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine has a molecular weight of 591.07 g/mol, XLogP of 9.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-3,6-dihydro-2H-pyridine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine is sourced from PubChem (CID 158834320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).